12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide

C40H66N4O2+2 — CID 101046267

IUPAC12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide
SMILESO=C(CCCCCCCCCCC[n+]1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)CCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C40H64N4O2/c45-39(29-17-11-7-3-1-5-9-13-21-31-43-33-23-15-24-34-43)41-37-27-19-20-28-38(37)42-40(46)30-18-12-8-4-2-6-10-14-22-32-44-35-25-16-26-36-44/h15-16,23-26,33-38H,1-14,17-22,27-32H2/p+2/t37-,38-/m0/s1
InChIKeyJDPNBEZCXUHOAP-UWXQCODUSA-P
MW634.99 g/mol
LogP8.31
Rot. Bonds26

About 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide

12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide (PubChem CID 101046267) has the molecular formula C40H66N4O2+2 and a molecular weight of 634.99 g/mol. Its IUPAC name is 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide.

Molecular Properties

Compound Name12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide
PubChem CID101046267
Molecular FormulaC40H66N4O2+2
Molecular Weight634.99 g/mol
Exact Mass634.52
IUPAC Name12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide
SMILESO=C(CCCCCCCCCCC[n+]1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)CCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C40H64N4O2/c45-39(29-17-11-7-3-1-5-9-13-21-31-43-33-23-15-24-34-43)41-37-27-19-20-28-38(37)42-40(46)30-18-12-8-4-2-6-10-14-22-32-44-35-25-16-26-36-44/h15-16,23-26,33-38H,1-14,17-22,27-32H2/p+2/t37-,38-/m0/s1
InChIKeyJDPNBEZCXUHOAP-UWXQCODUSA-P
XLogP8.31
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.99
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea
CID 102441197
N-[2-(dodecanoylamino)cyclohexyl]dodecanamide
CID 10299379
N-[(1R,2S)-2-hydroxycyclohexyl]-N'-[(1S,2R)-2-hydroxycyclohexyl]hexanediamide
CID 40600214
4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
CID 2913415
8-pyridin-1-ium-1-yloctanoate
CID 10489175
N-[(1R,2R)-2-acetamidocyclohexyl]dodecanamide
CID 158939000
6-amino-N-[(1S,2S)-2-hydroxycyclohexyl]hexanamide
CID 107221663
N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
5-hydroxy-N-(2-hydroxycyclohexyl)pentanamide
CID 79199015
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
6-amino-N-[2-(trifluoromethyl)cyclohexyl]hexanamide
CID 43712731
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]butanamide
CID 107216783

Frequently Asked Questions

What is the IUPAC name of 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide?
The IUPAC name of 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide (CID 101046267) is 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide.
What is the SMILES notation for 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide?
The canonical SMILES for 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide is O=C(CCCCCCCCCCC[n+]1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)CCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide?
The InChIKey is JDPNBEZCXUHOAP-UWXQCODUSA-P. The full InChI is InChI=1S/C40H64N4O2/c45-39(29-17-11-7-3-1-5-9-13-21-31-43-33-23-15-24-34-43)41-37-27-19-20-28-38(37)42-40(46)30-18-12-8-4-2-6-10-14-22-32-44-35-25-16-26-36-44/h15-16,23-26,33-38H,1-14,17-22,27-32H2/p+2/t37-,38-/m0/s1.
What are the key properties of 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide?
12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide has a molecular weight of 634.99 g/mol, XLogP of 8.31, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyridin-1-ium-1-yl-N-[(1S,2S)-2-(12-pyridin-1-ium-1-yldodecanoylamino)cyclohexyl]dodecanamide is sourced from PubChem (CID 101046267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).