3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide

C29H54FN7O+2 — CID 123527616

IUPAC3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide
SMILESCCCC1=[N+](CCC)CCC(N2CCNC2)C1NC(=O)C(/C1=[N+](\CC)CC(F)CC2(C)CC2(C)C1)C(N)N
InChIInChI=1S/C29H53FN7O/c1-6-9-21-25(22(37-14-11-33-19-37)10-13-36(21)12-7-2)34-27(38)24(26(31)32)23-16-29(5)18-28(29,4)15-20(30)17-35(23)8-3/h20,22,24-26,33H,6-19,31-32H2,1-5H3/q+1/p+1/b35-23+
InChIKeyBGNWMDVJJSYMOQ-QCFMCPCVSA-O
MW535.80 g/mol
LogP1.65
Rot. Bonds10

About 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide

3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide (PubChem CID 123527616) has the molecular formula C29H54FN7O+2 and a molecular weight of 535.80 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide
PubChem CID123527616
Molecular FormulaC29H54FN7O+2
Molecular Weight535.80 g/mol
Exact Mass535.44
IUPAC Name3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide
SMILESCCCC1=[N+](CCC)CCC(N2CCNC2)C1NC(=O)C(/C1=[N+](\CC)CC(F)CC2(C)CC2(C)C1)C(N)N
InChIInChI=1S/C29H53FN7O/c1-6-9-21-25(22(37-14-11-33-19-37)10-13-36(21)12-7-2)34-27(38)24(26(31)32)23-16-29(5)18-28(29,4)15-20(30)17-35(23)8-3/h20,22,24-26,33H,6-19,31-32H2,1-5H3/q+1/p+1/b35-23+
InChIKeyBGNWMDVJJSYMOQ-QCFMCPCVSA-O
XLogP1.65
TPSA102.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.80
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide with MolForge

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Related Compounds

N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide
CID 123610611
3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(2,3-dimethylimidazolidin-4-yl)-3-pentyl-4,5-dihydro-2H-pyridin-3-yl]propanamide
CID 123839321
3,3-diamino-N-[4-[3-amino-1-(methylamino)propyl]-2-heptylpiperidin-3-yl]-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide
CID 124029195
N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-[(8R)-1,8-diethyl-6-fluoro-4-azabicyclo[6.1.0]non-4-en-3-yl]propanamide
CID 155150750
N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide
CID 155150787

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide?
The IUPAC name of 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide (CID 123527616) is 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide is CCCC1=[N+](CCC)CCC(N2CCNC2)C1NC(=O)C(/C1=[N+](\CC)CC(F)CC2(C)CC2(C)C1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide?
The InChIKey is BGNWMDVJJSYMOQ-QCFMCPCVSA-O. The full InChI is InChI=1S/C29H53FN7O/c1-6-9-21-25(22(37-14-11-33-19-37)10-13-36(21)12-7-2)34-27(38)24(26(31)32)23-16-29(5)18-28(29,4)15-20(30)17-35(23)8-3/h20,22,24-26,33H,6-19,31-32H2,1-5H3/q+1/p+1/b35-23+.
What are the key properties of 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide?
3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide has a molecular weight of 535.80 g/mol, XLogP of 1.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-ethyl-6-fluoro-1,8-dimethyl-4-azoniabicyclo[6.1.0]non-3-en-3-yl)-N-(4-imidazolidin-1-yl-1,6-dipropyl-2,3,4,5-tetrahydropyridin-1-ium-5-yl)propanamide is sourced from PubChem (CID 123527616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).