6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide

C30H35N4O+ — CID 145074565

IUPAC6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
SMILESC=C(C)CCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C30H34N4O/c1-21(2)16-17-33-29(35)11-7-4-8-18-34-28-20-24(32)13-15-26(28)25-14-12-23(31)19-27(25)30(34)22-9-5-3-6-10-22/h3,5-6,9-10,12-15,19-20,32H,1,4,7-8,11,16-18,31H2,2H3,(H,33,35)/p+1
InChIKeyARBVFMSQDZMIFP-UHFFFAOYSA-O
MW467.64 g/mol
LogP5.75
Rot. Bonds10

About 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide

6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide (PubChem CID 145074565) has the molecular formula C30H35N4O+ and a molecular weight of 467.64 g/mol. Its IUPAC name is 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide.

Molecular Properties

Compound Name6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
PubChem CID145074565
Molecular FormulaC30H35N4O+
Molecular Weight467.64 g/mol
Exact Mass467.28
IUPAC Name6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
SMILESC=C(C)CCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C30H34N4O/c1-21(2)16-17-33-29(35)11-7-4-8-18-34-28-20-24(32)13-15-26(28)25-14-12-23(31)19-27(25)30(34)22-9-5-3-6-10-22/h3,5-6,9-10,12-15,19-20,32H,1,4,7-8,11,16-18,31H2,2H3,(H,33,35)/p+1
InChIKeyARBVFMSQDZMIFP-UHFFFAOYSA-O
XLogP5.75
TPSA85.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide?
The IUPAC name of 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide (CID 145074565) is 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide.
What is the SMILES notation for 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide?
The canonical SMILES for 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide is C=C(C)CCNC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.
What is the InChIKey of 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide?
The InChIKey is ARBVFMSQDZMIFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N4O/c1-21(2)16-17-33-29(35)11-7-4-8-18-34-28-20-24(32)13-15-26(28)25-14-12-23(31)19-27(25)30(34)22-9-5-3-6-10-22/h3,5-6,9-10,12-15,19-20,32H,1,4,7-8,11,16-18,31H2,2H3,(H,33,35)/p+1.
What are the key properties of 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide?
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide has a molecular weight of 467.64 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide is sourced from PubChem (CID 145074565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).