(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

C22H35NOS — CID 164913374

IUPAC(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCSO)C(C)(C)CCC1
InChIInChI=1S/C22H35NOS/c1-18(8-6-9-19(2)13-15-23-16-17-25-24)11-12-21-20(3)10-7-14-22(21,4)5/h6,8-9,11-13,23-24H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+
InChIKeyIKGNZLYSVRHDKX-IRHGQBOFSA-N
MW361.60 g/mol
LogP6.31
Rot. Bonds9

About (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (PubChem CID 164913374) has the molecular formula C22H35NOS and a molecular weight of 361.60 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
PubChem CID164913374
Molecular FormulaC22H35NOS
Molecular Weight361.60 g/mol
Exact Mass361.24
IUPAC Name(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCSO)C(C)(C)CCC1
InChIInChI=1S/C22H35NOS/c1-18(8-6-9-19(2)13-15-23-16-17-25-24)11-12-21-20(3)10-7-14-22(21,4)5/h6,8-9,11-13,23-24H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+
InChIKeyIKGNZLYSVRHDKX-IRHGQBOFSA-N
XLogP6.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 56.31
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine with MolForge

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Related Compounds

(2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 141970206
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanesulfonic acid
CID 171725565
3,7-dimethyl-N-prop-2-enyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 3104952
(2E,4E,6E,8E)-3,7-dimethyl-N-prop-2-enyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 5755271
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-prop-2-enylazanium
CID 7322937
(E)-N-(2-ethylsulfanylethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
CID 10493102

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The IUPAC name of (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (CID 164913374) is (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.
What is the SMILES notation for (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The canonical SMILES for (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCSO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The InChIKey is IKGNZLYSVRHDKX-IRHGQBOFSA-N. The full InChI is InChI=1S/C22H35NOS/c1-18(8-6-9-19(2)13-15-23-16-17-25-24)11-12-21-20(3)10-7-14-22(21,4)5/h6,8-9,11-13,23-24H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+.
What are the key properties of (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
(2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine has a molecular weight of 361.60 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(2-hydroxysulfanylethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is sourced from PubChem (CID 164913374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).