(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide

C27H45N3 — CID 123960329

IUPAC(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide
SMILES[H]/N=C(C(=N\C)\NC(C)=CCCCC(C)=CC)/C(=C/CC)C(=C\C=CC)/C(C)C(C)C
InChIInChI=1S/C27H45N3/c1-10-13-19-24(23(8)20(4)5)25(16-11-2)26(28)27(29-9)30-22(7)18-15-14-17-21(6)12-3/h10,12-13,16,18-20,23,28H,11,14-15,17H2,1-9H3,(H,29,30)/b13-10?,21-12?,22-18?,24-19-,25-16+,28-26-
InChIKeyQLPQNHHTMJSTEF-SEPHIICSSA-N
MW411.68 g/mol
LogP7.80
Rot. Bonds12

About (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide

(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide (PubChem CID 123960329) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide.

Molecular Properties

Compound Name(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide
PubChem CID123960329
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Name(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide
SMILES[H]/N=C(C(=N\C)\NC(C)=CCCCC(C)=CC)/C(=C/CC)C(=C\C=CC)/C(C)C(C)C
InChIInChI=1S/C27H45N3/c1-10-13-19-24(23(8)20(4)5)25(16-11-2)26(28)27(29-9)30-22(7)18-15-14-17-21(6)12-3/h10,12-13,16,18-20,23,28H,11,14-15,17H2,1-9H3,(H,29,30)/b13-10?,21-12?,22-18?,24-19-,25-16+,28-26-
InChIKeyQLPQNHHTMJSTEF-SEPHIICSSA-N
XLogP7.80
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[(3E)-2-imino-6-methylhepta-3,6-dien-3-yl]-3,4-dimethyl-3,4-dihydropyridin-2-amine
CID 90950644
N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide
CID 123233034
(E)-N'-ethenyl-2-prop-1-enyl-N-[(E)-3,5,7-trimethyldec-4-en-4-yl]pent-2-en-4-ynimidamide
CID 123310112
(3E)-3-[(E)-6-butyl-7-[[(E)-2,3-dimethylpent-1-enyl]amino]-8-methyldec-7-en-3-ylidene]-N-prop-1-en-2-ylpyrrol-2-amine
CID 138511090
N',2-dimethyl-N-[(Z)-5-(3-methylcyclobutyl)pent-2-en-3-yl]prop-2-enimidamide;ethane
CID 153562306
(4Z,6Z,8Z,10E)-4-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-methyl-1-methylidene-3a,11a-dihydrocyclodeca[c]pyrrol-3-imine
CID 156263090
(3E,4Z)-2-N-[5-but-1-en-2-yl-4-[(Z)-4-propylhept-2-en-3-yl]-3H-pyrrol-2-yl]-3-ethylidene-7-N,7-N-dimethyl-6-methylideneocta-1,4,7-triene-2,7-diamine
CID 167215368
N'-methyl-N-[(4Z,8Z)-11-(methylamino)-3,6,7,10-tetramethylidenedodeca-1,4,8,11-tetraen-2-yl]cyclohexanecarboximidamide
CID 144904277
N',2-dimethyl-N-[(Z)-5-(3-methylcyclobutyl)pent-2-en-3-yl]prop-2-enimidamide
CID 153562307

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide?
The IUPAC name of (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide (CID 123960329) is (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide.
What is the SMILES notation for (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide?
The canonical SMILES for (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide is [H]/N=C(C(=N\C)\NC(C)=CCCCC(C)=CC)/C(=C/CC)C(=C\C=CC)/C(C)C(C)C.
What is the InChIKey of (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide?
The InChIKey is QLPQNHHTMJSTEF-SEPHIICSSA-N. The full InChI is InChI=1S/C27H45N3/c1-10-13-19-24(23(8)20(4)5)25(16-11-2)26(28)27(29-9)30-22(7)18-15-14-17-21(6)12-3/h10,12-13,16,18-20,23,28H,11,14-15,17H2,1-9H3,(H,29,30)/b13-10?,21-12?,22-18?,24-19-,25-16+,28-26-.
What are the key properties of (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide?
(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide has a molecular weight of 411.68 g/mol, XLogP of 7.80, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide is sourced from PubChem (CID 123960329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).