(3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol

C21H35NO — CID 163072722

IUPAC(3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol
SMILESC/C=C/C=C/C=C/CC[C@@H]1C[C@H](O)C(CC2CCCCC2)N1C
InChIInChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h3-8,18-21,23H,9-17H2,1-2H3/b4-3+,6-5+,8-7+/t19-,20?,21+/m1/s1
InChIKeyKQFSVLBLEAJLHF-ZQLWBCEFSA-N
MW317.52 g/mol
LogP4.86
Rot. Bonds7

About (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol

(3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol (PubChem CID 163072722) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol
PubChem CID163072722
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol
SMILESC/C=C/C=C/C=C/CC[C@@H]1C[C@H](O)C(CC2CCCCC2)N1C
InChIInChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h3-8,18-21,23H,9-17H2,1-2H3/b4-3+,6-5+,8-7+/t19-,20?,21+/m1/s1
InChIKeyKQFSVLBLEAJLHF-ZQLWBCEFSA-N
XLogP4.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol (CID 163072722) is (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol is C/C=C/C=C/C=C/CC[C@@H]1C[C@H](O)C(CC2CCCCC2)N1C.
What is the InChIKey of (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol?
The InChIKey is KQFSVLBLEAJLHF-ZQLWBCEFSA-N. The full InChI is InChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h3-8,18-21,23H,9-17H2,1-2H3/b4-3+,6-5+,8-7+/t19-,20?,21+/m1/s1.
What are the key properties of (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol?
(3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol has a molecular weight of 317.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(cyclohexylmethyl)-1-methyl-5-[(3E,5E,7E)-nona-3,5,7-trienyl]pyrrolidin-3-ol is sourced from PubChem (CID 163072722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).