2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride

C27H27ClN2 — CID 164609682

IUPAC2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
SMILESCCCCn1ccc2ccc(-c3ccc4c(c3)c3c(C)cccc3c[n+]4C)cc21.[Cl-]
InChIInChI=1S/C27H27N2.ClH/c1-4-5-14-29-15-13-20-9-10-22(17-26(20)29)21-11-12-25-24(16-21)27-19(2)7-6-8-23(27)18-28(25)3;/h6-13,15-18H,4-5,14H2,1-3H3;1H/q+1;/p-1
InChIKeySVMSRRWTLKYACA-UHFFFAOYSA-M
MW414.98 g/mol
LogP3.55
Rot. Bonds4

About 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride

2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride (PubChem CID 164609682) has the molecular formula C27H27ClN2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride.

Molecular Properties

Compound Name2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
PubChem CID164609682
Molecular FormulaC27H27ClN2
Molecular Weight414.98 g/mol
Exact Mass414.19
IUPAC Name2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride
SMILESCCCCn1ccc2ccc(-c3ccc4c(c3)c3c(C)cccc3c[n+]4C)cc21.[Cl-]
InChIInChI=1S/C27H27N2.ClH/c1-4-5-14-29-15-13-20-9-10-22(17-26(20)29)21-11-12-25-24(16-21)27-19(2)7-6-8-23(27)18-28(25)3;/h6-13,15-18H,4-5,14H2,1-3H3;1H/q+1;/p-1
InChIKeySVMSRRWTLKYACA-UHFFFAOYSA-M
XLogP3.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.55
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)-5,10-dimethylphenanthridin-5-ium chloride?
The IUPAC name of 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride (CID 164609682) is 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride.
What is the SMILES notation for 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
The canonical SMILES for 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride is CCCCn1ccc2ccc(-c3ccc4c(c3)c3c(C)cccc3c[n+]4C)cc21.[Cl-].
What is the InChIKey of 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
The InChIKey is SVMSRRWTLKYACA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2.ClH/c1-4-5-14-29-15-13-20-9-10-22(17-26(20)29)21-11-12-25-24(16-21)27-19(2)7-6-8-23(27)18-28(25)3;/h6-13,15-18H,4-5,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride?
2-(1-butylindol-6-yl)-5,10-dimethylphenanthridin-5-ium chloride has a molecular weight of 414.98 g/mol, XLogP of 3.55, 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)-5,10-dimethylphenanthridin-5-ium chloride is sourced from PubChem (CID 164609682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).