acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine

C39H62N2S — CID 142583791

IUPACacetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine
SMILESC#C.C=CC(/C=C\CCCCN(C)CCC)=C/C.C=CC(=C\CC)/C(=C\C(=C/C)\C(=C\C)S/C=C/CC)/C=C(\C)NC
InChIInChI=1S/C22H33NS.C15H27N.C2H2/c1-8-13-15-24-22(12-5)20(11-4)17-21(16-18(6)23-7)19(10-3)14-9-2;1-5-13-16(4)14-11-9-8-10-12-15(6-2)7-3;1-2/h10-17,23H,3,8-9H2,1-2,4-7H3;6-7,10,12H,2,5,8-9,11,13-14H2,1,3-4H3;1-2H/b15-13+,18-16+,19-14+,20-11+,21-17-,22-12-;12-10-,15-7-;
InChIKeyFIJVXJILULDHSP-VASYUWNFSA-N
MW591.01 g/mol
LogP11.50
Rot. Bonds19

About acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine

acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine (PubChem CID 142583791) has the molecular formula C39H62N2S and a molecular weight of 591.01 g/mol. Its IUPAC name is acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine.

Molecular Properties

Compound Nameacetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine
PubChem CID142583791
Molecular FormulaC39H62N2S
Molecular Weight591.01 g/mol
Exact Mass590.46
IUPAC Nameacetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine
SMILESC#C.C=CC(/C=C\CCCCN(C)CCC)=C/C.C=CC(=C\CC)/C(=C\C(=C/C)\C(=C\C)S/C=C/CC)/C=C(\C)NC
InChIInChI=1S/C22H33NS.C15H27N.C2H2/c1-8-13-15-24-22(12-5)20(11-4)17-21(16-18(6)23-7)19(10-3)14-9-2;1-5-13-16(4)14-11-9-8-10-12-15(6-2)7-3;1-2/h10-17,23H,3,8-9H2,1-2,4-7H3;6-7,10,12H,2,5,8-9,11,13-14H2,1,3-4H3;1-2H/b15-13+,18-16+,19-14+,20-11+,21-17-,22-12-;12-10-,15-7-;
InChIKeyFIJVXJILULDHSP-VASYUWNFSA-N
XLogP11.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.01
LogP ≤ 511.50
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z,8Z,10E)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)-8-[[fluoro(dimethyl)-lambda4-sulfanyl]methyl]-10,11,13-trimethyl-5-methylidenetetradeca-1,6,8,10,12-pentaen-2-amine
CID 166811784
N-methyl-7-[3-(octadecylamino)buta-1,3-dien-2-yl]-4-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-amine
CID 137414311
acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine
CID 142851763
2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine
CID 143366710
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
N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine;ethane
CID 144805363
(2E)-1-N-methyl-3-N-[1-[(1E,3Z)-2-methyl-5-[5-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-4-yl]penta-1,3-dienyl]sulfanylethenyl]-2-propylidenebut-3-ene-1,3-diamine
CID 173754747
(8E)-1-N-(3-cycloundecylsulfanylprop-1-en-2-yl)-11-N-methyl-10-methylidene-14-N-non-8-enylpentadeca-8,14-diene-1,11,14-triamine
CID 174360543
2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine
CID 143424515
N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine
CID 144805364

Frequently Asked Questions

What is the IUPAC name of acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine?
The IUPAC name of acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine (CID 142583791) is acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine.
What is the SMILES notation for acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine?
The canonical SMILES for acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine is C#C.C=CC(/C=C\CCCCN(C)CCC)=C/C.C=CC(=C\CC)/C(=C\C(=C/C)\C(=C\C)S/C=C/CC)/C=C(\C)NC.
What is the InChIKey of acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine?
The InChIKey is FIJVXJILULDHSP-VASYUWNFSA-N. The full InChI is InChI=1S/C22H33NS.C15H27N.C2H2/c1-8-13-15-24-22(12-5)20(11-4)17-21(16-18(6)23-7)19(10-3)14-9-2;1-5-13-16(4)14-11-9-8-10-12-15(6-2)7-3;1-2/h10-17,23H,3,8-9H2,1-2,4-7H3;6-7,10,12H,2,5,8-9,11,13-14H2,1,3-4H3;1-2H/b15-13+,18-16+,19-14+,20-11+,21-17-,22-12-;12-10-,15-7-;.
What are the key properties of acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine?
acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine has a molecular weight of 591.01 g/mol, XLogP of 11.50, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine is sourced from PubChem (CID 142583791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).