6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium

C34H38Cl2N4+2 — CID 44578555

IUPAC6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1
InChIInChI=1S/C34H36Cl2N4/c35-25-11-13-31-29(21-25)27-15-19-39(23-33(27)37-31)17-9-7-5-3-1-2-4-6-8-10-18-40-20-16-28-30-22-26(36)12-14-32(30)38-34(28)24-40/h11-16,19-24H,1-10,17-18H2/p+2
InChIKeyRKUDSFUTKNTYJS-UHFFFAOYSA-P
MW573.61 g/mol
LogP9.44
Rot. Bonds13

About 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium

6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 44578555) has the molecular formula C34H38Cl2N4+2 and a molecular weight of 573.61 g/mol. Its IUPAC name is 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium
PubChem CID44578555
Molecular FormulaC34H38Cl2N4+2
Molecular Weight573.61 g/mol
Exact Mass572.25
IUPAC Name6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESClc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1
InChIInChI=1S/C34H36Cl2N4/c35-25-11-13-31-29(21-25)27-15-19-39(23-33(27)37-31)17-9-7-5-3-1-2-4-6-8-10-18-40-20-16-28-30-22-26(36)12-14-32(30)38-34(28)24-40/h11-16,19-24H,1-10,17-18H2/p+2
InChIKeyRKUDSFUTKNTYJS-UHFFFAOYSA-P
XLogP9.44
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium (CID 44578555) is 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium is Clc1ccc2[nH]c3c[n+](CCCCCCCCCCCC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.
What is the InChIKey of 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is RKUDSFUTKNTYJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H36Cl2N4/c35-25-11-13-31-29(21-25)27-15-19-39(23-33(27)37-31)17-9-7-5-3-1-2-4-6-8-10-18-40-20-16-28-30-22-26(36)12-14-32(30)38-34(28)24-40/h11-16,19-24H,1-10,17-18H2/p+2.
What are the key properties of 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium?
6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 573.61 g/mol, XLogP of 9.44, 13 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[12-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)dodecyl]-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 44578555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).