5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride

C34H33ClN2 — CID 164612817

IUPAC5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c2c1.[Cl-]
InChIInChI=1S/C34H33N2.ClH/c1-23(2)8-10-25-6-5-7-30(19-25)36-17-16-26-12-13-28(21-34(26)36)27-14-15-33-32(20-27)31-18-24(3)9-11-29(31)22-35(33)4;/h5-7,9,11-23H,8,10H2,1-4H3;1H/q+1;/p-1
InChIKeyVSUCKSDPWOELSM-UHFFFAOYSA-M
MW505.11 g/mol
LogP5.33
Rot. Bonds5

About 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride

5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride (PubChem CID 164612817) has the molecular formula C34H33ClN2 and a molecular weight of 505.11 g/mol. Its IUPAC name is 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
PubChem CID164612817
Molecular FormulaC34H33ClN2
Molecular Weight505.11 g/mol
Exact Mass504.23
IUPAC Name5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
SMILESCc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c2c1.[Cl-]
InChIInChI=1S/C34H33N2.ClH/c1-23(2)8-10-25-6-5-7-30(19-25)36-17-16-26-12-13-28(21-34(26)36)27-14-15-33-32(20-27)31-18-24(3)9-11-29(31)22-35(33)4;/h5-7,9,11-23H,8,10H2,1-4H3;1H/q+1;/p-1
InChIKeyVSUCKSDPWOELSM-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 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
The IUPAC name of 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride (CID 164612817) is 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride.
What is the SMILES notation for 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
The canonical SMILES for 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride is Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c2c1.[Cl-].
What is the InChIKey of 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
The InChIKey is VSUCKSDPWOELSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2.ClH/c1-23(2)8-10-25-6-5-7-30(19-25)36-17-16-26-12-13-28(21-34(26)36)27-14-15-33-32(20-27)31-18-24(3)9-11-29(31)22-35(33)4;/h5-7,9,11-23H,8,10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride?
5,9-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 5,9-dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride is sourced from PubChem (CID 164612817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).