5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine

C22H29N4+ — CID 89351734

IUPAC5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine
SMILESNCCC[N+]1=C(C2C=CC=CC2)C2CC(N)=CC=C2C2=C1C=C(N)CC2
InChIInChI=1S/C22H29N4/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5,7,9,14-15,20H,4,6,8,10-13,23-25H2/q+1
InChIKeyHJHNMKROQLYAAA-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.61
Rot. Bonds4

About 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine

5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine (PubChem CID 89351734) has the molecular formula C22H29N4+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine.

Molecular Properties

Compound Name5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine
PubChem CID89351734
Molecular FormulaC22H29N4+
Molecular Weight349.50 g/mol
Exact Mass349.24
IUPAC Name5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine
SMILESNCCC[N+]1=C(C2C=CC=CC2)C2CC(N)=CC=C2C2=C1C=C(N)CC2
InChIInChI=1S/C22H29N4/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5,7,9,14-15,20H,4,6,8,10-13,23-25H2/q+1
InChIKeyHJHNMKROQLYAAA-UHFFFAOYSA-N
XLogP2.61
TPSA81.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine?
The IUPAC name of 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine (CID 89351734) is 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine.
What is the SMILES notation for 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine?
The canonical SMILES for 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine is NCCC[N+]1=C(C2C=CC=CC2)C2CC(N)=CC=C2C2=C1C=C(N)CC2.
What is the InChIKey of 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine?
The InChIKey is HJHNMKROQLYAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4/c23-11-4-12-26-21-14-17(25)8-10-19(21)18-9-7-16(24)13-20(18)22(26)15-5-2-1-3-6-15/h1-3,5,7,9,14-15,20H,4,6,8,10-13,23-25H2/q+1.
What are the key properties of 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine?
5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine has a molecular weight of 349.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-6-cyclohexa-2,4-dien-1-yl-1,2,6a,7-tetrahydrophenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 89351734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).