2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium

C27H27N2+ — CID 164620764

IUPAC2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium
SMILESCCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21
InChIInChI=1S/C27H27N2/c1-4-5-13-29-14-12-20-8-9-22(17-27(20)29)21-10-11-26-25(16-21)24-15-19(2)6-7-23(24)18-28(26)3/h6-12,14-18H,4-5,13H2,1-3H3/q+1
InChIKeyJZFMAPUZXJSVRA-UHFFFAOYSA-N
MW379.53 g/mol
LogP6.55
Rot. Bonds4

About 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium

2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium (PubChem CID 164620764) has the molecular formula C27H27N2+ and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium.

Molecular Properties

Compound Name2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium
PubChem CID164620764
Molecular FormulaC27H27N2+
Molecular Weight379.53 g/mol
Exact Mass379.22
IUPAC Name2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium
SMILESCCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21
InChIInChI=1S/C27H27N2/c1-4-5-13-29-14-12-20-8-9-22(17-27(20)29)21-10-11-26-25(16-21)24-15-19(2)6-7-23(24)18-28(26)3/h6-12,14-18H,4-5,13H2,1-3H3/q+1
InChIKeyJZFMAPUZXJSVRA-UHFFFAOYSA-N
XLogP6.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 56.55
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 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium?
The IUPAC name of 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium (CID 164620764) is 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium.
What is the SMILES notation for 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium?
The canonical SMILES for 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium is CCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.
What is the InChIKey of 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium?
The InChIKey is JZFMAPUZXJSVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2/c1-4-5-13-29-14-12-20-8-9-22(17-27(20)29)21-10-11-26-25(16-21)24-15-19(2)6-7-23(24)18-28(26)3/h6-12,14-18H,4-5,13H2,1-3H3/q+1.
What are the key properties of 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium?
2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium has a molecular weight of 379.53 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylindol-6-yl)-5,9-dimethylphenanthridin-5-ium is sourced from PubChem (CID 164620764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).