5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride

C34H33ClN2 — CID 164628151

IUPAC5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c12.[Cl-]
InChIInChI=1S/C34H33N2.ClH/c1-23(2)11-12-25-8-6-10-30(19-25)36-18-17-26-13-14-28(21-33(26)36)27-15-16-32-31(20-27)34-24(3)7-5-9-29(34)22-35(32)4;/h5-10,13-23H,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyQGUDBGPSIFCSRV-UHFFFAOYSA-M
MW505.11 g/mol
LogP5.33
Rot. Bonds5

About 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride

5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride (PubChem CID 164628151) has the molecular formula C34H33ClN2 and a molecular weight of 505.11 g/mol. Its IUPAC name is 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
PubChem CID164628151
Molecular FormulaC34H33ClN2
Molecular Weight505.11 g/mol
Exact Mass504.23
IUPAC Name5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c12.[Cl-]
InChIInChI=1S/C34H33N2.ClH/c1-23(2)11-12-25-8-6-10-30(19-25)36-18-17-26-13-14-28(21-33(26)36)27-15-16-32-31(20-27)34-24(3)7-5-9-29(34)22-35(32)4;/h5-10,13-23H,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyQGUDBGPSIFCSRV-UHFFFAOYSA-M
XLogP5.33
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.11
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
The IUPAC name of 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride (CID 164628151) is 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride.
What is the SMILES notation for 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
The canonical SMILES for 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride is Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c12.[Cl-].
What is the InChIKey of 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
The InChIKey is QGUDBGPSIFCSRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2.ClH/c1-23(2)11-12-25-8-6-10-30(19-25)36-18-17-26-13-14-28(21-33(26)36)27-15-16-32-31(20-27)34-24(3)7-5-9-29(34)22-35(32)4;/h5-10,13-23H,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride has a molecular weight of 505.11 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride is sourced from PubChem (CID 164628151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).