(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol

C21H44ClNO — CID 58388493

IUPAC(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol
SMILESCC(CCCCCCCCCNCl)CC[C@H](C)C[C@@H](C)CCCO
InChIInChI=1S/C21H44ClNO/c1-19(12-9-7-5-4-6-8-10-16-23-22)14-15-21(3)18-20(2)13-11-17-24/h19-21,23-24H,4-18H2,1-3H3/t19?,20-,21-/m0/s1
InChIKeyGYWMSHZLJUAIKM-AKQSQHNNSA-N
MW362.04 g/mol
LogP6.70
Rot. Bonds18

About (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol

(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol (PubChem CID 58388493) has the molecular formula C21H44ClNO and a molecular weight of 362.04 g/mol. Its IUPAC name is (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol.

Molecular Properties

Compound Name(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol
PubChem CID58388493
Molecular FormulaC21H44ClNO
Molecular Weight362.04 g/mol
Exact Mass361.31
IUPAC Name(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol
SMILESCC(CCCCCCCCCNCl)CC[C@H](C)C[C@@H](C)CCCO
InChIInChI=1S/C21H44ClNO/c1-19(12-9-7-5-4-6-8-10-16-23-22)14-15-21(3)18-20(2)13-11-17-24/h19-21,23-24H,4-18H2,1-3H3/t19?,20-,21-/m0/s1
InChIKeyGYWMSHZLJUAIKM-AKQSQHNNSA-N
XLogP6.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.04
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol
CID 58388501
2,4-dimethylheptane-1,7-diol
CID 175358767
8,12-dimethylicosane-1,20-diol
CID 170848864
(7R,9S)-7,9-dimethylhexadecan-1-ol
CID 11196523
(4S,6S)-4,6-dimethyloctan-1-ol
CID 92950690
(6R)-6-chloro-4-methyloctan-1-ol
CID 88596196
3-methyldecane-1,10-diol
CID 22596513
4,6,8,10-tetramethyltridecan-1-ol
CID 172545129
4,7-dimethylnonan-1-ol
CID 87272409
(6S)-6-methyloctadecan-1-ol
CID 162994676
2,6,10,15,19,23-hexamethyltetracosane;16-methylheptadecan-1-ol
CID 174818152
10-methylhexadecan-1-ol
CID 10244159

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol?
The IUPAC name of (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol (CID 58388493) is (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol.
What is the SMILES notation for (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol?
The canonical SMILES for (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol is CC(CCCCCCCCCNCl)CC[C@H](C)C[C@@H](C)CCCO.
What is the InChIKey of (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol?
The InChIKey is GYWMSHZLJUAIKM-AKQSQHNNSA-N. The full InChI is InChI=1S/C21H44ClNO/c1-19(12-9-7-5-4-6-8-10-16-23-22)14-15-21(3)18-20(2)13-11-17-24/h19-21,23-24H,4-18H2,1-3H3/t19?,20-,21-/m0/s1.
What are the key properties of (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol?
(4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol has a molecular weight of 362.04 g/mol, XLogP of 6.70, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-18-(chloroamino)-4,6,9-trimethyloctadecan-1-ol is sourced from PubChem (CID 58388493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).