2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid

C36H47Cl4N6O3+ — CID 101141015

IUPAC2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid
SMILESCCCCCC(N)(NC(=O)CCCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CC)c2cc(Cl)c(Cl)cc21)C(=O)O
InChIInChI=1S/C36H46Cl4N6O3/c1-5-9-12-18-36(41,35(48)49)42-32(47)15-11-10-13-19-46-31-23-27(40)26(39)22-30(31)45(8-4)34(46)17-14-16-33-43(6-2)28-20-24(37)25(38)21-29(28)44(33)7-3/h14,16-17,20-23H,5-13,15,18-19,41H2,1-4H3,(H-,42,47,48,49)/p+1
InChIKeyHFYNJWFWBFEXAO-UHFFFAOYSA-O
MW753.62 g/mol
LogP8.78
Rot. Bonds17

About 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid

2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid (PubChem CID 101141015) has the molecular formula C36H47Cl4N6O3+ and a molecular weight of 753.62 g/mol. Its IUPAC name is 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid.

Molecular Properties

Compound Name2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid
PubChem CID101141015
Molecular FormulaC36H47Cl4N6O3+
Molecular Weight753.62 g/mol
Exact Mass751.25
IUPAC Name2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid
SMILESCCCCCC(N)(NC(=O)CCCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CC)c2cc(Cl)c(Cl)cc21)C(=O)O
InChIInChI=1S/C36H46Cl4N6O3/c1-5-9-12-18-36(41,35(48)49)42-32(47)15-11-10-13-19-46-31-23-27(40)26(39)22-30(31)45(8-4)34(46)17-14-16-33-43(6-2)28-20-24(37)25(38)21-29(28)44(33)7-3/h14,16-17,20-23H,5-13,15,18-19,41H2,1-4H3,(H-,42,47,48,49)/p+1
InChIKeyHFYNJWFWBFEXAO-UHFFFAOYSA-O
XLogP8.78
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.62
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid?
The IUPAC name of 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid (CID 101141015) is 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid.
What is the SMILES notation for 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid?
The canonical SMILES for 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid is CCCCCC(N)(NC(=O)CCCCC[n+]1c(C=CC=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CC)c2cc(Cl)c(Cl)cc21)C(=O)O.
What is the InChIKey of 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid?
The InChIKey is HFYNJWFWBFEXAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46Cl4N6O3/c1-5-9-12-18-36(41,35(48)49)42-32(47)15-11-10-13-19-46-31-23-27(40)26(39)22-30(31)45(8-4)34(46)17-14-16-33-43(6-2)28-20-24(37)25(38)21-29(28)44(33)7-3/h14,16-17,20-23H,5-13,15,18-19,41H2,1-4H3,(H-,42,47,48,49)/p+1.
What are the key properties of 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid?
2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid has a molecular weight of 753.62 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid is sourced from PubChem (CID 101141015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).