(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine

C18H25NS — CID 142584708

IUPAC(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine
SMILESC=CSC(=C\C)/C(C=C(/C=C(\C)NC)C(=C)C=C)=C/C
InChIInChI=1S/C18H25NS/c1-8-14(5)17(12-15(6)19-7)13-16(9-2)18(10-3)20-11-4/h8-13,19H,1,4-5H2,2-3,6-7H3/b15-12+,16-9+,17-13-,18-10-
InChIKeyLOQYEEDTBZJSMT-FWNIWQMSSA-N
MW287.47 g/mol
LogP5.51
Rot. Bonds8

About (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine

(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine (PubChem CID 142584708) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine
PubChem CID142584708
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine
SMILESC=CSC(=C\C)/C(C=C(/C=C(\C)NC)C(=C)C=C)=C/C
InChIInChI=1S/C18H25NS/c1-8-14(5)17(12-15(6)19-7)13-16(9-2)18(10-3)20-11-4/h8-13,19H,1,4-5H2,2-3,6-7H3/b15-12+,16-9+,17-13-,18-10-
InChIKeyLOQYEEDTBZJSMT-FWNIWQMSSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(Z,4E)-4-ethylidene-6-(methylamino)hept-5-ene-3-thiol
CID 126728007
4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine
CID 134334273
(2E,4Z)-N-methyl-6-(phosphanylsulfanylmethyl)hepta-2,4,6-trien-3-amine
CID 134516430
(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine
CID 134516437
(3E)-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,3,5-trien-2-amine
CID 134568403
(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine
CID 134568442
(3Z,5Z,7E)-7-(1-methylsulfanylethyl)nona-3,5,7-trien-3-amine
CID 137545969
(3E)-5-[[(2E)-3-ethylhexa-2,4-dienyl]-dimethyl-lambda4-sulfanyl]-N-methylhepta-1,3-dien-4-amine;(1Z)-N-methyl-2-(trimethyl-lambda4-sulfanyl)cycloocta-1,3,7-trien-1-amine
CID 141786371
(4E)-4-[(Z)-3-methylhex-2-enylidene]-1,3-thiazolidine
CID 141971926
ethane;(3Z,7E)-7-ethyl-N,10-dimethyl-6-methylidenetrideca-1,3,7,9,12-pentaen-4-amine;N-methylmethanamine;2-methylsulfanylpropane;propane
CID 143376744
(1E)-1-[(3Z)-3-(1-aminoethylidene)thiophen-2-ylidene]-N-methylpropan-1-amine;ethane
CID 143719097
ethane;(3E)-N-methyl-5-methylidene-7-methylsulfinylhepta-1,3-dien-3-amine
CID 143722804

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine?
The IUPAC name of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine (CID 142584708) is (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine.
What is the SMILES notation for (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine?
The canonical SMILES for (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine is C=CSC(=C\C)/C(C=C(/C=C(\C)NC)C(=C)C=C)=C/C.
What is the InChIKey of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine?
The InChIKey is LOQYEEDTBZJSMT-FWNIWQMSSA-N. The full InChI is InChI=1S/C18H25NS/c1-8-14(5)17(12-15(6)19-7)13-16(9-2)18(10-3)20-11-4/h8-13,19H,1,4-5H2,2-3,6-7H3/b15-12+,16-9+,17-13-,18-10-.
What are the key properties of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine?
(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine has a molecular weight of 287.47 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-methylnona-2,4,7-trien-2-amine is sourced from PubChem (CID 142584708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).