1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol

C18H33NOS — CID 90825005

IUPAC1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
SMILESCC=CC(=CCC(O)CCN)SCCCC1CCCCC1
InChIInChI=1S/C18H33NOS/c1-2-7-18(12-11-17(20)13-14-19)21-15-6-10-16-8-4-3-5-9-16/h2,7,12,16-17,20H,3-6,8-11,13-15,19H2,1H3
InChIKeyMQBLAUROWFBJBK-UHFFFAOYSA-N
MW311.54 g/mol
LogP4.64
Rot. Bonds10

About 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol

1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol (PubChem CID 90825005) has the molecular formula C18H33NOS and a molecular weight of 311.54 g/mol. Its IUPAC name is 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol.

Molecular Properties

Compound Name1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
PubChem CID90825005
Molecular FormulaC18H33NOS
Molecular Weight311.54 g/mol
Exact Mass311.23
IUPAC Name1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol
SMILESCC=CC(=CCC(O)CCN)SCCCC1CCCCC1
InChIInChI=1S/C18H33NOS/c1-2-7-18(12-11-17(20)13-14-19)21-15-6-10-16-8-4-3-5-9-16/h2,7,12,16-17,20H,3-6,8-11,13-15,19H2,1H3
InChIKeyMQBLAUROWFBJBK-UHFFFAOYSA-N
XLogP4.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-[5-(cyclohexylmethylsulfanyl)-3-fluorocyclohexa-2,4-dien-1-yl]propan-1-ol
CID 143954874
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol
CID 143954800
3-Amino-1-(3-butylsulfanylcyclohexa-2,4-dien-1-yl)propan-1-ol
CID 90922029
3-Amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91064938
(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
1-[[3-(3-Amino-1-hydroxypropyl)cyclohepta-1,4,6-trien-1-yl]sulfanylmethyl]cyclohexan-1-ol
CID 143954779
3-Amino-1-[3-(cyclohexylmethylsulfanyl)-6-fluorocyclohepta-1,6-dien-1-yl]propan-1-ol;ethane
CID 143954799
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
CID 143954833
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
CID 143954875
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
CID 155329114
4-[3-Cyclohexyl-1-(ethylamino)thiophen-1-ium-2-yl]butan-2-ol
CID 177712314

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol?
The IUPAC name of 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol (CID 90825005) is 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol.
What is the SMILES notation for 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol?
The canonical SMILES for 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol is CC=CC(=CCC(O)CCN)SCCCC1CCCCC1.
What is the InChIKey of 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol?
The InChIKey is MQBLAUROWFBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NOS/c1-2-7-18(12-11-17(20)13-14-19)21-15-6-10-16-8-4-3-5-9-16/h2,7,12,16-17,20H,3-6,8-11,13-15,19H2,1H3.
What are the key properties of 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol?
1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol has a molecular weight of 311.54 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-(3-cyclohexylpropylsulfanyl)nona-5,7-dien-3-ol is sourced from PubChem (CID 90825005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).