(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine

C12H17N3 — CID 126593773

IUPAC(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine
SMILESC=CC/N=C(\C)C(N)=C(N=C)C(=C)C=C
InChIInChI=1S/C12H17N3/c1-6-8-15-10(4)11(13)12(14-5)9(3)7-2/h6-7H,1-3,5,8,13H2,4H3/b12-11+,15-10+
InChIKeyIXEPSOSYIBKKIC-LNXXMCPBSA-N
MW203.29 g/mol
LogP2.25
Rot. Bonds6

About (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine

(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine (PubChem CID 126593773) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine.

Molecular Properties

Compound Name(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine
PubChem CID126593773
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine
SMILESC=CC/N=C(\C)C(N)=C(N=C)C(=C)C=C
InChIInChI=1S/C12H17N3/c1-6-8-15-10(4)11(13)12(14-5)9(3)7-2/h6-7H,1-3,5,8,13H2,4H3/b12-11+,15-10+
InChIKeyIXEPSOSYIBKKIC-LNXXMCPBSA-N
XLogP2.25
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2H-azepin-3-yl)-3-[(2Z,4Z)-2-(1-fluoroethyl)hepta-2,4,6-trienyl]iminobut-1-en-1-amine
CID 173690463
(5E)-4-(C,N-dimethylcarbonimidoyl)-6-fluoro-2-methylocta-1,3,5,7-tetraen-3-amine
CID 173707405
5-Ethenyl-7-fluoro-2,3-dimethyl-8-methyliminonona-2,4,6-trien-4-amine
CID 173761910
(3Z)-3-(methyliminomethyl)hexa-1,3-dien-2-amine
CID 60123978
7-Methylindol-6-imine
CID 69466877
(5Z,6E)-5-ethylidene-6-prop-2-enylidenepyridin-3-amine
CID 87171102
(2E,4Z)-5-[(6-methylidenecyclohexa-2,4-dien-1-ylidene)amino]hepta-2,4-dien-4-amine
CID 88224971
(2E)-N-methyl-2-(3-methylidene-2-pyridinylidene)ethanimine
CID 88271063
(Z)-[(2E)-2-but-3-en-2-ylidene-6-methyl-3-pyridinylidene]methanamine
CID 88877690
(Z)-N-[(4E,6Z)-4-ethenyl-6-methylnona-1,2,4,6-tetraen-3-yl]but-2-en-1-imine
CID 88886230
(2Z,4E)-4-methyl-N-[(2E)-penta-2,4-dien-2-yl]hepta-2,4-dien-1-imine
CID 89046003
(2Z,4E,6Z)-N-methyl-6-(2-methylidene-3-pyridinylidene)hexa-2,4-dien-1-imine
CID 89112517

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine?
The IUPAC name of (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine (CID 126593773) is (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine.
What is the SMILES notation for (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine?
The canonical SMILES for (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine is C=CC/N=C(\C)C(N)=C(N=C)C(=C)C=C.
What is the InChIKey of (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine?
The InChIKey is IXEPSOSYIBKKIC-LNXXMCPBSA-N. The full InChI is InChI=1S/C12H17N3/c1-6-8-15-10(4)11(13)12(14-5)9(3)7-2/h6-7H,1-3,5,8,13H2,4H3/b12-11+,15-10+.
What are the key properties of (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine?
(3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine has a molecular weight of 203.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methylidene-4-(methylideneamino)-2-prop-2-enyliminohepta-3,6-dien-3-amine is sourced from PubChem (CID 126593773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).