(3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine

C18H31N3O — CID 134242040

IUPAC(3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine
SMILESC=C(C)C(=N\OC)/C(N)=C(/CC(=C/C)/N=C/C(C)C)C(C)C
InChIInChI=1S/C18H31N3O/c1-9-15(20-11-12(2)3)10-16(13(4)5)17(19)18(14(6)7)21-22-8/h9,11-13H,6,10,19H2,1-5,7-8H3/b15-9-,17-16+,20-11+,21-18+
InChIKeyCKMUSWGPFBILEQ-OGJHOXDWSA-N
MW305.47 g/mol
LogP4.45
Rot. Bonds8

About (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine

(3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine (PubChem CID 134242040) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine.

Molecular Properties

Compound Name(3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine
PubChem CID134242040
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name(3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine
SMILESC=C(C)C(=N\OC)/C(N)=C(/CC(=C/C)/N=C/C(C)C)C(C)C
InChIInChI=1S/C18H31N3O/c1-9-15(20-11-12(2)3)10-16(13(4)5)17(19)18(14(6)7)21-22-8/h9,11-13H,6,10,19H2,1-5,7-8H3/b15-9-,17-16+,20-11+,21-18+
InChIKeyCKMUSWGPFBILEQ-OGJHOXDWSA-N
XLogP4.45
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine?
The IUPAC name of (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine (CID 134242040) is (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine.
What is the SMILES notation for (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine?
The canonical SMILES for (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine is C=C(C)C(=N\OC)/C(N)=C(/CC(=C/C)/N=C/C(C)C)C(C)C.
What is the InChIKey of (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine?
The InChIKey is CKMUSWGPFBILEQ-OGJHOXDWSA-N. The full InChI is InChI=1S/C18H31N3O/c1-9-15(20-11-12(2)3)10-16(13(4)5)17(19)18(14(6)7)21-22-8/h9,11-13H,6,10,19H2,1-5,7-8H3/b15-9-,17-16+,20-11+,21-18+.
What are the key properties of (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine?
(3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine has a molecular weight of 305.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,7Z)-3-methoxyimino-2-methyl-7-(2-methylpropylideneamino)-5-propan-2-ylnona-1,4,7-trien-4-amine is sourced from PubChem (CID 134242040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).