6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine

C36H38N4S2 — CID 142495699

IUPAC6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine
SMILESC/C=C(\C=C/N)/C=C/c1ccc2cc(N)ccc2c1.C=CC(/C=C/c1ccc2cc(N)ccc2c1)=C\C=N\SSCC
InChIInChI=1S/C19H20N2S2.C17H18N2/c1-3-15(11-12-21-23-22-4-2)5-6-16-7-8-18-14-19(20)10-9-17(18)13-16;1-2-13(9-10-18)3-4-14-5-6-16-12-17(19)8-7-15(16)11-14/h3,5-14H,1,4,20H2,2H3;2-12H,18-19H2,1H3/b6-5+,15-11+,21-12+;4-3+,10-9-,13-2-
InChIKeyNFTJHINVZOYEOR-HDILIHPESA-N
MW590.86 g/mol
LogP9.79
Rot. Bonds10

About 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine

6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine (PubChem CID 142495699) has the molecular formula C36H38N4S2 and a molecular weight of 590.86 g/mol. Its IUPAC name is 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine.

Molecular Properties

Compound Name6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine
PubChem CID142495699
Molecular FormulaC36H38N4S2
Molecular Weight590.86 g/mol
Exact Mass590.25
IUPAC Name6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine
SMILESC/C=C(\C=C/N)/C=C/c1ccc2cc(N)ccc2c1.C=CC(/C=C/c1ccc2cc(N)ccc2c1)=C\C=N\SSCC
InChIInChI=1S/C19H20N2S2.C17H18N2/c1-3-15(11-12-21-23-22-4-2)5-6-16-7-8-18-14-19(20)10-9-17(18)13-16;1-2-13(9-10-18)3-4-14-5-6-16-12-17(19)8-7-15(16)11-14/h3,5-14H,1,4,20H2,2H3;2-12H,18-19H2,1H3/b6-5+,15-11+,21-12+;4-3+,10-9-,13-2-
InChIKeyNFTJHINVZOYEOR-HDILIHPESA-N
XLogP9.79
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 143547067
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
(1E,3Z)-1-[(2Z,4E)-3-[(Z)-2-aminoethenyl]-5-(4-methoxyphenyl)penta-2,4-dienyl]sulfanyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]-N-methylpenta-1,3-dien-1-amine
CID 143493260
1-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-4-methylbenzene
CID 142164883
2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
CID 145390100
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
N'-[4-[(1E,3E)-5-[2-[2-[4-[(E)-2-[4-[butyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]-3-ethenylpenta-1,3-dienyl]phenyl]-N'-methylpropane-1,3-diamine
CID 138638445
3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene
CID 143743055
ethane;(2E,4E)-3-ethenyl-N-methyl-5-(5-methylthiophen-3-yl)penta-2,4-dien-1-imine
CID 142094465
furan-2-ylmethyl 3-naphthalen-2-ylprop-2-enoate
CID 801603
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine?
The IUPAC name of 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine (CID 142495699) is 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine.
What is the SMILES notation for 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine?
The canonical SMILES for 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine is C/C=C(\C=C/N)/C=C/c1ccc2cc(N)ccc2c1.C=CC(/C=C/c1ccc2cc(N)ccc2c1)=C\C=N\SSCC.
What is the InChIKey of 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine?
The InChIKey is NFTJHINVZOYEOR-HDILIHPESA-N. The full InChI is InChI=1S/C19H20N2S2.C17H18N2/c1-3-15(11-12-21-23-22-4-2)5-6-16-7-8-18-14-19(20)10-9-17(18)13-16;1-2-13(9-10-18)3-4-14-5-6-16-12-17(19)8-7-15(16)11-14/h3,5-14H,1,4,20H2,2H3;2-12H,18-19H2,1H3/b6-5+,15-11+,21-12+;4-3+,10-9-,13-2-.
What are the key properties of 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine?
6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine has a molecular weight of 590.86 g/mol, XLogP of 9.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3Z)-3-[(Z)-2-aminoethenyl]penta-1,3-dienyl]naphthalen-2-amine;6-[(1E,3E,5E)-3-ethenyl-5-(ethyldisulfanyl)iminopenta-1,3-dienyl]naphthalen-2-amine is sourced from PubChem (CID 142495699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).