10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride

C32H44Cl2N4 — CID 45266444

IUPAC10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride
SMILESC[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-]
InChIInChI=1S/C32H43N4.2ClH/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35;;/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyAEMSMRRKFDURDS-UHFFFAOYSA-M
MW555.64 g/mol
LogP0.95
Rot. Bonds12

About 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride

10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride (PubChem CID 45266444) has the molecular formula C32H44Cl2N4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride.

Molecular Properties

Compound Name10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride
PubChem CID45266444
Molecular FormulaC32H44Cl2N4
Molecular Weight555.64 g/mol
Exact Mass554.29
IUPAC Name10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride
SMILESC[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-]
InChIInChI=1S/C32H43N4.2ClH/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35;;/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyAEMSMRRKFDURDS-UHFFFAOYSA-M
XLogP0.95
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?
The IUPAC name of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride (CID 45266444) is 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride.
What is the SMILES notation for 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?
The canonical SMILES for 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride is C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-].
What is the InChIKey of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?
The InChIKey is AEMSMRRKFDURDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43N4.2ClH/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35;;/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride?
10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride has a molecular weight of 555.64 g/mol, XLogP of 0.95, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,9-diamino-2-phenylbenzo[h]quinolin-1-ium-1-yl)decyl-trimethylazanium dichloride is sourced from PubChem (CID 45266444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).