carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one

C38H72N4O4 — CID 160592103

IUPACcarbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CC2CCN(C(=O)CC)CC2)CC1.CCC(=O)[N+]1(C)CCC(CC2CC[N+](C)(C(=O)CC)CC2)CC1.[CH3-].[CH3-]
InChIInChI=1S/C19H36N2O2.C17H30N2O2.2CH3/c1-5-18(22)20(3)11-7-16(8-12-20)15-17-9-13-21(4,14-10-17)19(23)6-2;1-3-16(20)18-9-5-14(6-10-18)13-15-7-11-19(12-8-15)17(21)4-2;;/h16-17H,5-15H2,1-4H3;14-15H,3-13H2,1-2H3;2*1H3/q+2;;2*-1
InChIKeyPKHNVTCFZBHMBW-UHFFFAOYSA-N
MW649.02 g/mol
LogP6.54
Rot. Bonds8

About carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one

carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 160592103) has the molecular formula C38H72N4O4 and a molecular weight of 649.02 g/mol. Its IUPAC name is carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Namecarbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID160592103
Molecular FormulaC38H72N4O4
Molecular Weight649.02 g/mol
Exact Mass648.56
IUPAC Namecarbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(CC2CCN(C(=O)CC)CC2)CC1.CCC(=O)[N+]1(C)CCC(CC2CC[N+](C)(C(=O)CC)CC2)CC1.[CH3-].[CH3-]
InChIInChI=1S/C19H36N2O2.C17H30N2O2.2CH3/c1-5-18(22)20(3)11-7-16(8-12-20)15-17-9-13-21(4,14-10-17)19(23)6-2;1-3-16(20)18-9-5-14(6-10-18)13-15-7-11-19(12-8-15)17(21)4-2;;/h16-17H,5-15H2,1-4H3;14-15H,3-13H2,1-2H3;2*1H3/q+2;;2*-1
InChIKeyPKHNVTCFZBHMBW-UHFFFAOYSA-N
XLogP6.54
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(1-Decylpiperidine-3-carbonyl)piperidin-4-yl]piperidin-1-yl]-(1-decylpiperidin-3-yl)methanone
CID 10372300
1-[4-[3-[1-[3-[4-(1-Methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
CID 90441074
1-[4-[3-[1-[3-[4-[3-(1-Methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
CID 90441081
Carbanide;bis(1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one);tris(yttrium)
CID 157825019
Methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 158211986
2-[Di(nonyl)amino]-1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]ethanone;3-[di(nonyl)amino]-1-[4-[3-[2-[di(nonyl)amino]ethyl-nonylamino]propanoyl]piperazin-1-yl]propan-1-one;1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-[di(tetradecyl)amino]ethanone;2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone
CID 158555530
Tert-butylcyclohexane;1-(4-tert-butylpiperidin-1-yl)ethanone;tris(4-tert-butyl-1-propylpiperidine)
CID 159386945
1-(4-Tert-butyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,3,3,4-pentadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-3,3,4,5,5-pentadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,3,3-tetradeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,6,6-tetradeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-3,3,5,5-tetradeuteriopiperidin-1-yl)ethanone;methane
CID 159520021
3-Methyl-1-(4-methylpiperazin-1-yl)butan-1-one;bis(3-methyl-1-piperidin-1-ylbutan-1-one);3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 160332843
bis(N,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide);ethane;bis(3-methyl-1-(1-methylpiperidin-4-yl)butan-2-one)
CID 160395209
1-Methyl-4-propylpiperidine;1-(4-propanoylpiperazin-1-yl)propan-1-one;1-(4-propylpiperidin-1-yl)ethanone
CID 161217275
1-(4-Ethylpiperidin-1-yl)propan-1-one
CID 161769157

Frequently Asked Questions

What is the IUPAC name of carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one (CID 160592103) is carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(CC2CCN(C(=O)CC)CC2)CC1.CCC(=O)[N+]1(C)CCC(CC2CC[N+](C)(C(=O)CC)CC2)CC1.[CH3-].[CH3-].
What is the InChIKey of carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PKHNVTCFZBHMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2.C17H30N2O2.2CH3/c1-5-18(22)20(3)11-7-16(8-12-20)15-17-9-13-21(4,14-10-17)19(23)6-2;1-3-16(20)18-9-5-14(6-10-18)13-15-7-11-19(12-8-15)17(21)4-2;;/h16-17H,5-15H2,1-4H3;14-15H,3-13H2,1-2H3;2*1H3/q+2;;2*-1.
What are the key properties of carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one?
carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 649.02 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-[1-methyl-4-[(1-methyl-1-propanoylpiperidin-1-ium-4-yl)methyl]piperidin-1-ium-1-yl]propan-1-one;1-[4-[(1-propanoylpiperidin-4-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 160592103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).