9-{4-[(5-aminopentyl)carbamoyl]-2-carboxyphenyl}-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

9-{4-[(5-aminopentyl)carbamoyl]-2-carboxyphenyl}-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

CAS: 383912-87-6

Formula: C30H35N4O4

SMILES: CN(C)C1=CC2=[O+]C3=CC(=CC=C3C(C3=CC=C(C=C3C(O)=O)C(=O)NCCCCCN)=C2C=C1)N(C)C

IUPAC: 9-{4-[(5-aminopentyl)carbamoyl]-2-carboxyphenyl}-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

InChI: InChI=1S/C30H34N4O4/c1-33(2)20-9-12-23-26(17-20)38-27-18-21(34(3)4)10-13-24(27)28(23)22-11-8-19(16-25(22)30(36)37)29(35)32-15-7-5-6-14-31/h8-13,16-18H,5-7,14-15,31H2,1-4H3,(H-,32,35,36,37)/p+1

Composition: C (69.88%), H (6.84%), N (10.87%), O (12.41%)

Molar Mass: 515.633

Atom Count: 73

Heavy Atom Count: 38

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	515.265282043
Formal Charge	1
FSP3	0.3
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
InChIKey	GGMFTOCYWNYUSU-UHFFFAOYSA-O
Lipinski's Rule of Five
Molar Refractivity	153.9
Topological Polar Surface Area	112.04
Polarizability	60.4
Ring Count	4
Rotatable Bond Count	9

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