(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine

C22H33NS — CID 142583792

IUPAC(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine
SMILESC=C/C(=C\CC)C(=CC(=C\C)/C(=C/C)S/C=C/CC)/C=C(\C)NC
InChIInChI=1S/C22H33NS/c1-8-13-15-24-22(12-5)20(11-4)17-21(16-18(6)23-7)19(10-3)14-9-2/h10-17,23H,3,8-9H2,1-2,4-7H3/b15-13+,18-16+,19-14+,20-11+,21-17-,22-12-
InChIKeyUEOLNMUMNVWFMK-YGDCGUPWSA-N
MW343.58 g/mol
LogP7.07
Rot. Bonds10

About (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine

(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine (PubChem CID 142583792) has the molecular formula C22H33NS and a molecular weight of 343.58 g/mol. Its IUPAC name is (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine
PubChem CID142583792
Molecular FormulaC22H33NS
Molecular Weight343.58 g/mol
Exact Mass343.23
IUPAC Name(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine
SMILESC=C/C(=C\CC)C(=CC(=C\C)/C(=C/C)S/C=C/CC)/C=C(\C)NC
InChIInChI=1S/C22H33NS/c1-8-13-15-24-22(12-5)20(11-4)17-21(16-18(6)23-7)19(10-3)14-9-2/h10-17,23H,3,8-9H2,1-2,4-7H3/b15-13+,18-16+,19-14+,20-11+,21-17-,22-12-
InChIKeyUEOLNMUMNVWFMK-YGDCGUPWSA-N
XLogP7.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(4Z,6E)-6-[(E)-1-(3-fluoro-3-methylbut-1-en-2-yl)sulfanylprop-1-en-2-yl]-N-(2-methylbutyl)-3-methylideneocta-1,4,6-trien-2-amine
CID 145023882
(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-(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
N-ethenyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-amine
CID 138494506
(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
(Z)-1-cyclohexa-1,5-dien-1-yl-2-[(Z,2E)-2-ethylidenepent-3-enyl]sulfanylethenamine;ethane
CID 142092269
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
ethane;(2E,4Z)-3-(ethylsulfanylmethyl)octa-2,4-diene;(2E)-3-methylhexa-2,5-dien-2-amine
CID 143697585

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine?
The IUPAC name of (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine (CID 142583792) is (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine.
What is the SMILES notation for (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine?
The canonical SMILES for (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine is C=C/C(=C\CC)C(=CC(=C\C)/C(=C/C)S/C=C/CC)/C=C(\C)NC.
What is the InChIKey of (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine?
The InChIKey is UEOLNMUMNVWFMK-YGDCGUPWSA-N. The full InChI is InChI=1S/C22H33NS/c1-8-13-15-24-22(12-5)20(11-4)17-21(16-18(6)23-7)19(10-3)14-9-2/h10-17,23H,3,8-9H2,1-2,4-7H3/b15-13+,18-16+,19-14+,20-11+,21-17-,22-12-.
What are the key properties of (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine?
(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine has a molecular weight of 343.58 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine is sourced from PubChem (CID 142583792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).