(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine

C30H47N3 — CID 134187705

IUPAC(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(=C/C(C)=C(\C)NC(CC(C)CC)C(C)C)C(=C)NC1=CC(=C(\C)CC)/C(=N/C)C=C1
InChIInChI=1S/C30H47N3/c1-12-21(6)17-30(20(4)5)33-24(9)23(8)18-26(14-3)25(10)32-27-15-16-29(31-11)28(19-27)22(7)13-2/h14-16,18-21,30,32-33H,3,10,12-13,17H2,1-2,4-9,11H3/b24-23+,26-18-,28-22-,31-29+
InChIKeyCSYWERLBLKKZOY-PDMLIVANSA-N
MW449.73 g/mol
LogP7.80
Rot. Bonds12

About (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine

(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine (PubChem CID 134187705) has the molecular formula C30H47N3 and a molecular weight of 449.73 g/mol. Its IUPAC name is (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
PubChem CID134187705
Molecular FormulaC30H47N3
Molecular Weight449.73 g/mol
Exact Mass449.38
IUPAC Name(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
SMILESC=C/C(=C/C(C)=C(\C)NC(CC(C)CC)C(C)C)C(=C)NC1=CC(=C(\C)CC)/C(=N/C)C=C1
InChIInChI=1S/C30H47N3/c1-12-21(6)17-30(20(4)5)33-24(9)23(8)18-26(14-3)25(10)32-27-15-16-29(31-11)28(19-27)22(7)13-2/h14-16,18-21,30,32-33H,3,10,12-13,17H2,1-2,4-9,11H3/b24-23+,26-18-,28-22-,31-29+
InChIKeyCSYWERLBLKKZOY-PDMLIVANSA-N
XLogP7.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine (CID 134187705) is (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine is C=C/C(=C/C(C)=C(\C)NC(CC(C)CC)C(C)C)C(=C)NC1=CC(=C(\C)CC)/C(=N/C)C=C1.
What is the InChIKey of (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine?
The InChIKey is CSYWERLBLKKZOY-PDMLIVANSA-N. The full InChI is InChI=1S/C30H47N3/c1-12-21(6)17-30(20(4)5)33-24(9)23(8)18-26(14-3)25(10)32-27-15-16-29(31-11)28(19-27)22(7)13-2/h14-16,18-21,30,32-33H,3,10,12-13,17H2,1-2,4-9,11H3/b24-23+,26-18-,28-22-,31-29+.
What are the key properties of (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine?
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine has a molecular weight of 449.73 g/mol, XLogP of 7.80, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 134187705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).