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

C30H22Cl2N4+2 — CID 44578521

IUPAC6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESClc1ccc2[nH]c3c[n+](Cc4cccc(C[n+]5ccc6c(c5)[nH]c5ccc(Cl)cc56)c4)ccc3c2c1
InChIInChI=1S/C30H20Cl2N4/c31-21-4-6-27-25(13-21)23-8-10-35(17-29(23)33-27)15-19-2-1-3-20(12-19)16-36-11-9-24-26-14-22(32)5-7-28(26)34-30(24)18-36/h1-14,17-18H,15-16H2/p+2
InChIKeyZQXSYLOITDBZLS-UHFFFAOYSA-P
MW509.44 g/mol
LogP6.93
Rot. Bonds4

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

6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 44578521) has the molecular formula C30H22Cl2N4+2 and a molecular weight of 509.44 g/mol. Its IUPAC name is 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium
PubChem CID44578521
Molecular FormulaC30H22Cl2N4+2
Molecular Weight509.44 g/mol
Exact Mass508.12
IUPAC Name6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESClc1ccc2[nH]c3c[n+](Cc4cccc(C[n+]5ccc6c(c5)[nH]c5ccc(Cl)cc56)c4)ccc3c2c1
InChIInChI=1S/C30H20Cl2N4/c31-21-4-6-27-25(13-21)23-8-10-35(17-29(23)33-27)15-19-2-1-3-20(12-19)16-36-11-9-24-26-14-22(32)5-7-28(26)34-30(24)18-36/h1-14,17-18H,15-16H2/p+2
InChIKeyZQXSYLOITDBZLS-UHFFFAOYSA-P
XLogP6.93
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium (CID 44578521) is 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium is Clc1ccc2[nH]c3c[n+](Cc4cccc(C[n+]5ccc6c(c5)[nH]c5ccc(Cl)cc56)c4)ccc3c2c1.
What is the InChIKey of 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is ZQXSYLOITDBZLS-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H20Cl2N4/c31-21-4-6-27-25(13-21)23-8-10-35(17-29(23)33-27)15-19-2-1-3-20(12-19)16-36-11-9-24-26-14-22(32)5-7-28(26)34-30(24)18-36/h1-14,17-18H,15-16H2/p+2.
What are the key properties of 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium?
6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 509.44 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[3-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 44578521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).