5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride

C28H29ClN2 — CID 164621210

IUPAC5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride
SMILESCCCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-]
InChIInChI=1S/C28H29N2.ClH/c1-4-5-6-14-30-15-13-21-9-10-23(18-28(21)30)22-11-12-27-26(17-22)25-16-20(2)7-8-24(25)19-29(27)3;/h7-13,15-19H,4-6,14H2,1-3H3;1H/q+1;/p-1
InChIKeyZKHSLIWHARBMQS-UHFFFAOYSA-M
MW429.01 g/mol
LogP3.94
Rot. Bonds5

About 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride

5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride (PubChem CID 164621210) has the molecular formula C28H29ClN2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride.

Molecular Properties

Compound Name5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride
PubChem CID164621210
Molecular FormulaC28H29ClN2
Molecular Weight429.01 g/mol
Exact Mass428.20
IUPAC Name5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride
SMILESCCCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-]
InChIInChI=1S/C28H29N2.ClH/c1-4-5-6-14-30-15-13-21-9-10-23(18-28(21)30)22-11-12-27-26(17-22)25-16-20(2)7-8-24(25)19-29(27)3;/h7-13,15-19H,4-6,14H2,1-3H3;1H/q+1;/p-1
InChIKeyZKHSLIWHARBMQS-UHFFFAOYSA-M
XLogP3.94
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pentylindol-6-yl)phenanthridin-5-ium chloride?
The IUPAC name of 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride (CID 164621210) is 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride.
What is the SMILES notation for 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride?
The canonical SMILES for 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride is CCCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-].
What is the InChIKey of 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride?
The InChIKey is ZKHSLIWHARBMQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N2.ClH/c1-4-5-6-14-30-15-13-21-9-10-23(18-28(21)30)22-11-12-27-26(17-22)25-16-20(2)7-8-24(25)19-29(27)3;/h7-13,15-19H,4-6,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride?
5,9-dimethyl-2-(1-pentylindol-6-yl)phenanthridin-5-ium chloride has a molecular weight of 429.01 g/mol, XLogP of 3.94, 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-pentylindol-6-yl)phenanthridin-5-ium chloride is sourced from PubChem (CID 164621210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).