(2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine

C22H35NS — CID 138615109

IUPAC(2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine
SMILESC/C=C\CSC(N)/C=C(CC/C(C)=C\C=C/CC)/C(/C=C\C)=C/C
InChIInChI=1S/C22H35NS/c1-6-10-12-14-19(5)15-16-21(20(9-4)13-8-3)18-22(23)24-17-11-7-2/h7-14,18,22H,6,15-17,23H2,1-5H3/b11-7-,12-10-,13-8-,19-14-,20-9+,21-18+
InChIKeyNPCIZTBXBZDLEH-RQGCUZKFSA-N
MW345.60 g/mol
LogP6.72
Rot. Bonds11

About (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine

(2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine (PubChem CID 138615109) has the molecular formula C22H35NS and a molecular weight of 345.60 g/mol. Its IUPAC name is (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine.

Molecular Properties

Compound Name(2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine
PubChem CID138615109
Molecular FormulaC22H35NS
Molecular Weight345.60 g/mol
Exact Mass345.25
IUPAC Name(2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine
SMILESC/C=C\CSC(N)/C=C(CC/C(C)=C\C=C/CC)/C(/C=C\C)=C/C
InChIInChI=1S/C22H35NS/c1-6-10-12-14-19(5)15-16-21(20(9-4)13-8-3)18-22(23)24-17-11-7-2/h7-14,18,22H,6,15-17,23H2,1-5H3/b11-7-,12-10-,13-8-,19-14-,20-9+,21-18+
InChIKeyNPCIZTBXBZDLEH-RQGCUZKFSA-N
XLogP6.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

acetamide;(4E,6E)-4-[(Z)-prop-1-enyl]nona-4,6-dien-3-one
CID 143358490
(2E,4Z)-1-amino-2-methylhepta-2,4-dien-1-ol
CID 163982381
(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
2-prop-1-enyltetradeca-2,4,7,9,11-pentaenamide
CID 140757697
(2E,4E)-5-methyldeca-2,4-diene
CID 14899750
(4E,6Z)-2-amino-4-methylnona-4,6-dienoic acid
CID 163683229
(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
CID 145391343
(2E,4E)-5-methyldodeca-2,4-diene
CID 143978306
(2Z,4E,6E)-4-(1,1,2-trifluoroethyl)nona-2,4,6-triene
CID 129041542
(2E,4E)-2-[(E)-prop-1-enyl]nona-2,4-dienoic acid
CID 143619943
2-but-2-enylsulfanylbutane
CID 72586716
4-ethylidene-5-methylocta-2,5-diene
CID 123325862

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine?
The IUPAC name of (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine (CID 138615109) is (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine.
What is the SMILES notation for (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine?
The canonical SMILES for (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine is C/C=C\CSC(N)/C=C(CC/C(C)=C\C=C/CC)/C(/C=C\C)=C/C.
What is the InChIKey of (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine?
The InChIKey is NPCIZTBXBZDLEH-RQGCUZKFSA-N. The full InChI is InChI=1S/C22H35NS/c1-6-10-12-14-19(5)15-16-21(20(9-4)13-8-3)18-22(23)24-17-11-7-2/h7-14,18,22H,6,15-17,23H2,1-5H3/b11-7-,12-10-,13-8-,19-14-,20-9+,21-18+.
What are the key properties of (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine?
(2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine has a molecular weight of 345.60 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,8Z)-1-[(Z)-but-2-enyl]sulfanyl-3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylundeca-2,6,8-trien-1-amine is sourced from PubChem (CID 138615109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).