6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol

C35H52N5O2+ — CID 145074574

IUPAC6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol
SMILESCC(C)CCN.CC(C)CCO.NC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C25H26N4O.C5H13N.C5H12O/c26-18-10-12-20-21-13-11-19(27)16-23(21)29(14-6-2-5-9-24(28)30)25(22(20)15-18)17-7-3-1-4-8-17;2*1-5(2)3-4-6/h1,3-4,7-8,10-13,15-16,27H,2,5-6,9,14,26H2,(H2,28,30);5H,3-4,6H2,1-2H3;5-6H,3-4H2,1-2H3/p+1
InChIKeyWTLIHOKEKXEVRQ-UHFFFAOYSA-O
MW574.83 g/mol
LogP6.17
Rot. Bonds11

About 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol

6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol (PubChem CID 145074574) has the molecular formula C35H52N5O2+ and a molecular weight of 574.83 g/mol. Its IUPAC name is 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol.

Molecular Properties

Compound Name6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol
PubChem CID145074574
Molecular FormulaC35H52N5O2+
Molecular Weight574.83 g/mol
Exact Mass574.41
IUPAC Name6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol
SMILESCC(C)CCN.CC(C)CCO.NC(=O)CCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C25H26N4O.C5H13N.C5H12O/c26-18-10-12-20-21-13-11-19(27)16-23(21)29(14-6-2-5-9-24(28)30)25(22(20)15-18)17-7-3-1-4-8-17;2*1-5(2)3-4-6/h1,3-4,7-8,10-13,15-16,27H,2,5-6,9,14,26H2,(H2,28,30);5H,3-4,6H2,1-2H3;5-6H,3-4H2,1-2H3/p+1
InChIKeyWTLIHOKEKXEVRQ-UHFFFAOYSA-O
XLogP6.17
TPSA145.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-[3-[2-[2-[3-[6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide;bis(yttrium)
CID 160766496
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
2-[3-[2-[2-[2-[2-[6-(8-amino-3-azido-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
CID 134530835
2-(2-aminobutanoylamino)ethyl-[4-[4-[(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)methyl]phenyl]-4-oxobutyl]-methyl-(trifluoromethyl)azanium
CID 163953778
CID 158293274
CID 158293274
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;hydrochloride
CID 11640676
[3-azaniumyl-5-(3-iodopropyl)-6-phenylphenanthridin-5-ium-8-yl]azanium
CID 20729241
2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride
CID 140538194
N-[(2S)-6-amino-1-[[3-[[(2S)-6-amino-1-[[3-[[(2S)-6-amino-1-[[3-[[(2S)-6-amino-1-[[3-[[(2S)-6-amino-1-[[3-[[(2S)-6-amino-1-[(3-amino-3-oxopropyl)-[(1S)-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-[(1S)-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-[(1S)-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-[(1S)-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-[(1S)-1-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-[(1S)-1-phenylethyl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 122180581
6-amino-6-(4-phenylphenyl)hexanamide
CID 60862321

Frequently Asked Questions

What is the IUPAC name of 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol?
The IUPAC name of 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol (CID 145074574) is 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol.
What is the SMILES notation for 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol?
The canonical SMILES for 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol is CC(C)CCN.CC(C)CCO.NC(=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)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol?
The InChIKey is WTLIHOKEKXEVRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O.C5H13N.C5H12O/c26-18-10-12-20-21-13-11-19(27)16-23(21)29(14-6-2-5-9-24(28)30)25(22(20)15-18)17-7-3-1-4-8-17;2*1-5(2)3-4-6/h1,3-4,7-8,10-13,15-16,27H,2,5-6,9,14,26H2,(H2,28,30);5H,3-4,6H2,1-2H3;5-6H,3-4H2,1-2H3/p+1.
What are the key properties of 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol?
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol has a molecular weight of 574.83 g/mol, XLogP of 6.17, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanamide;3-methylbutan-1-amine;3-methylbutan-1-ol is sourced from PubChem (CID 145074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).