(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine

C30H35NS2 — CID 142236057

IUPAC(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine
SMILESC=C/C=C(SC)/C(C=C)=C/C=C/N(/C(C=C)=C/C=C(\C)C1=CC=CSC1)C(/C=C\C)=C/C=C
InChIInChI=1S/C30H35NS2/c1-8-15-29(16-9-2)31(22-13-18-26(11-4)30(32-7)17-10-3)28(12-5)21-20-25(6)27-19-14-23-33-24-27/h8-23H,1,3-5,24H2,2,6-7H3/b16-9-,22-13+,25-20+,26-18+,28-21+,29-15+,30-17-
InChIKeyBXKVWXSORTWTAW-VVANMKMJSA-N
MW473.75 g/mol
LogP9.20
Rot. Bonds13

About (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine

(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine (PubChem CID 142236057) has the molecular formula C30H35NS2 and a molecular weight of 473.75 g/mol. Its IUPAC name is (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine.

Molecular Properties

Compound Name(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine
PubChem CID142236057
Molecular FormulaC30H35NS2
Molecular Weight473.75 g/mol
Exact Mass473.22
IUPAC Name(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine
SMILESC=C/C=C(SC)/C(C=C)=C/C=C/N(/C(C=C)=C/C=C(\C)C1=CC=CSC1)C(/C=C\C)=C/C=C
InChIInChI=1S/C30H35NS2/c1-8-15-29(16-9-2)31(22-13-18-26(11-4)30(32-7)17-10-3)28(12-5)21-20-25(6)27-19-14-23-33-24-27/h8-23H,1,3-5,24H2,2,6-7H3/b16-9-,22-13+,25-20+,26-18+,28-21+,29-15+,30-17-
InChIKeyBXKVWXSORTWTAW-VVANMKMJSA-N
XLogP9.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-2-cyclohexa-2,5-dien-1-ylidene-1-(2-ethylsulfanylethyl)-5-(ethylsulfanylmethylidene)pyrrole
CID 134856045
N-[(1E)-buta-1,3-dienyl]-N-[(1Z,3Z)-1-ethylsulfanylhexa-1,3-dien-2-yl]-N',N',2-trimethylpropane-1,3-diamine
CID 122424797
3-[[4-(6-Methylhepta-2,4,6-trien-3-yl)piperazin-1-yl]methylsulfanyl]propane-1-thiol
CID 123211511
N-hexa-2,4-dien-3-yl-2,9-dimethyl-8-propan-2-ylsulfanyl-N-propyldeca-1,3,5,8-tetraen-4-amine
CID 123544689
(2E)-2-butylidene-5-methyl-1-[(E)-2-methylsulfanylprop-1-enyl]pyridine
CID 129124763
4-ethenylsulfanyl-5-methyl-1-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienyl]-3,6-dihydro-2H-pyridine
CID 129127064
ethane;(6Z)-3-ethenyl-2-methylidene-6-[(2Z)-2-methylpenta-2,4-dienylidene]-5-(4-methylpiperazin-1-yl)-1,3-thiazepine
CID 142111875
3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane
CID 143625191
(3E,5E)-N-butan-2-yl-N-ethyl-3-methyl-5-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-amine;ethane
CID 144520249
(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene
CID 144772315
(3Z)-N,5-dimethyl-N-(2-methylsulfanylethyl)hexa-1,3,5-trien-2-amine
CID 145648778
3,4-dimethyl-2-[(3E,5Z)-8-methylnona-3,5,7-trien-4-yl]-2H-1,3-thiazole
CID 146351729

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine?
The IUPAC name of (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine (CID 142236057) is (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine.
What is the SMILES notation for (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine?
The canonical SMILES for (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine is C=C/C=C(SC)/C(C=C)=C/C=C/N(/C(C=C)=C/C=C(\C)C1=CC=CSC1)C(/C=C\C)=C/C=C.
What is the InChIKey of (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine?
The InChIKey is BXKVWXSORTWTAW-VVANMKMJSA-N. The full InChI is InChI=1S/C30H35NS2/c1-8-15-29(16-9-2)31(22-13-18-26(11-4)30(32-7)17-10-3)28(12-5)21-20-25(6)27-19-14-23-33-24-27/h8-23H,1,3-5,24H2,2,6-7H3/b16-9-,22-13+,25-20+,26-18+,28-21+,29-15+,30-17-.
What are the key properties of (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine?
(1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine has a molecular weight of 473.75 g/mol, XLogP of 9.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-4-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylsulfanyl-N-[(3E,5E)-6-(2H-thiopyran-3-yl)hepta-1,3,5-trien-3-yl]octa-1,3,5,7-tetraen-1-amine is sourced from PubChem (CID 142236057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).