(3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine

C22H25N — CID 129076435

IUPAC(3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine
SMILESC=C/C=C\N=C(C)\C(/C=C\C(=C)C(/C=C\C=C)=C/C=C)=C\C=C
InChIInChI=1S/C22H25N/c1-7-11-15-21(13-9-3)19(5)16-17-22(14-10-4)20(6)23-18-12-8-2/h7-18H,1-5H2,6H3/b15-11-,17-16-,18-12-,21-13+,22-14+,23-20+
InChIKeyPJJOPZJDHGAKSH-NETFXKKISA-N
MW303.45 g/mol
LogP6.23
Rot. Bonds10

About (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine

(3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine (PubChem CID 129076435) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine.

Molecular Properties

Compound Name(3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine
PubChem CID129076435
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name(3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine
SMILESC=C/C=C\N=C(C)\C(/C=C\C(=C)C(/C=C\C=C)=C/C=C)=C\C=C
InChIInChI=1S/C22H25N/c1-7-11-15-21(13-9-3)19(5)16-17-22(14-10-4)20(6)23-18-12-8-2/h7-18H,1-5H2,6H3/b15-11-,17-16-,18-12-,21-13+,22-14+,23-20+
InChIKeyPJJOPZJDHGAKSH-NETFXKKISA-N
XLogP6.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine?
The IUPAC name of (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine (CID 129076435) is (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine.
What is the SMILES notation for (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine?
The canonical SMILES for (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine is C=C/C=C\N=C(C)\C(/C=C\C(=C)C(/C=C\C=C)=C/C=C)=C\C=C.
What is the InChIKey of (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine?
The InChIKey is PJJOPZJDHGAKSH-NETFXKKISA-N. The full InChI is InChI=1S/C22H25N/c1-7-11-15-21(13-9-3)19(5)16-17-22(14-10-4)20(6)23-18-12-8-2/h7-18H,1-5H2,6H3/b15-11-,17-16-,18-12-,21-13+,22-14+,23-20+.
What are the key properties of (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine?
(3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine has a molecular weight of 303.45 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,7E,8Z)-N-[(1Z)-buta-1,3-dienyl]-6-methylidene-3,7-bis(prop-2-enylidene)undeca-4,8,10-trien-2-imine is sourced from PubChem (CID 129076435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).