2-{5-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dien-1-yl}-1,3,3-trimethylindol-1-ium chloride

2-{5-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dien-1-yl}-1,3,3-trimethylindol-1-ium chloride

CAS: 1032678-07-1

Formula: C32H39ClN2O2

SMILES: [Cl-].C[N+]1=C(C=CC=CC=C2N(CCCCCC(O)=O)C3=C(C=CC=C3)C2(C)C)C(C)(C)C2=C1C=CC=C2

IUPAC: 2-{5-[1-(5-carboxypentyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl}-1,3,3-trimethyl-3H-indol-1-ium chloride

InChI: InChI=1S/C32H38N2O2.ClH/c1-31(2)24-16-11-13-18-26(24)33(5)28(31)20-8-6-9-21-29-32(3,4)25-17-12-14-19-27(25)34(29)23-15-7-10-22-30(35)36;/h6,8-9,11-14,16-21H,7,10,15,22-23H2,1-5H3;1H

Composition: C (74.04%), H (7.57%), Cl (6.83%), N (5.40%), O (6.16%)

Molar Mass: 519.13

Atom Count: 76

Heavy Atom Count: 37

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	518.2700062
Formal Charge	0
FSP3	0.37
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	SHDOHVMHEAVMNK-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	164.26
Topological Polar Surface Area	43.55
Polarizability	57.23
Ring Count	4
Rotatable Bond Count	9

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99.36%	<7 Days	1032678-07-1		$121.55-$336.60$121.55$177.65$336.60