9-{2-carboxy-5-[(prop-2-yn-1-yl)carbamoyl]phenyl}-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

9-{2-carboxy-5-[(prop-2-yn-1-yl)carbamoyl]phenyl}-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

CAS: 1352649-44-5

Formula: C28H26N3O4

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

IUPAC: 9-{2-carboxy-5-[(prop-2-yn-1-yl)carbamoyl]phenyl}-3,6-bis(dimethylamino)-10??-xanthen-10-ylium

InChI: InChI=1S/C28H25N3O4/c1-6-13-29-27(32)17-7-10-20(28(33)34)23(14-17)26-21-11-8-18(30(2)3)15-24(21)35-25-16-19(31(4)5)9-12-22(25)26/h1,7-12,14-16H,13H2,2-5H3,(H-,29,32,33,34)/p+1

Composition: C (71.78%), H (5.59%), N (8.97%), O (13.66%)

Molar Mass: 468.532

Atom Count: 61

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	468.191782749
Formal Charge	1
FSP3	0.18
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	ZKVFIMYNEWHSCO-UHFFFAOYSA-O
Lipinski's Rule of Five	1
Molar Refractivity	139.42
Topological Polar Surface Area	86.02
Polarizability	54.09
Ring Count	4
Rotatable Bond Count	5

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