1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea

C38H64N6O2+2 — CID 102441197

IUPAC1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea
SMILESO=C(NCCCCCCCCCC[n+]1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)NCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C38H62N6O2/c45-37(39-27-17-9-5-1-3-7-11-19-29-43-31-21-13-22-32-43)41-35-25-15-16-26-36(35)42-38(46)40-28-18-10-6-2-4-8-12-20-30-44-33-23-14-24-34-44/h13-14,21-24,31-36H,1-12,15-20,25-30H2,(H2-2,39,40,41,42,45,46)/p+2/t35-,36-/m1/s1
InChIKeyPMKQNBCZSZIELR-LQFQNGICSA-P
MW636.97 g/mol
LogP7.11
Rot. Bonds24

About 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea

1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea (PubChem CID 102441197) has the molecular formula C38H64N6O2+2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea.

Molecular Properties

Compound Name1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea
PubChem CID102441197
Molecular FormulaC38H64N6O2+2
Molecular Weight636.97 g/mol
Exact Mass636.51
IUPAC Name1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea
SMILESO=C(NCCCCCCCCCC[n+]1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)NCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C38H62N6O2/c45-37(39-27-17-9-5-1-3-7-11-19-29-43-31-21-13-22-32-43)41-35-25-15-16-26-36(35)42-38(46)40-28-18-10-6-2-4-8-12-20-30-44-33-23-14-24-34-44/h13-14,21-24,31-36H,1-12,15-20,25-30H2,(H2-2,39,40,41,42,45,46)/p+2/t35-,36-/m1/s1
InChIKeyPMKQNBCZSZIELR-LQFQNGICSA-P
XLogP7.11
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 57.11
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea?
The IUPAC name of 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea (CID 102441197) is 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea.
What is the SMILES notation for 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea?
The canonical SMILES for 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea is O=C(NCCCCCCCCCC[n+]1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)NCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea?
The InChIKey is PMKQNBCZSZIELR-LQFQNGICSA-P. The full InChI is InChI=1S/C38H62N6O2/c45-37(39-27-17-9-5-1-3-7-11-19-29-43-31-21-13-22-32-43)41-35-25-15-16-26-36(35)42-38(46)40-28-18-10-6-2-4-8-12-20-30-44-33-23-14-24-34-44/h13-14,21-24,31-36H,1-12,15-20,25-30H2,(H2-2,39,40,41,42,45,46)/p+2/t35-,36-/m1/s1.
What are the key properties of 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea?
1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea has a molecular weight of 636.97 g/mol, XLogP of 7.11, 24 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea is sourced from PubChem (CID 102441197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).