(3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium

C15H29N2+ — CID 123329057

IUPAC(3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium
SMILES[H]/N=C(/C(C)=C(C=CCC)C(C)CC)[N+](C)(C)C
InChIInChI=1S/C15H29N2/c1-8-10-11-14(12(3)9-2)13(4)15(16)17(5,6)7/h10-12,16H,8-9H2,1-7H3/q+1/b11-10?,14-13?,16-15-
InChIKeyUJJUAWZXXPBXFH-BQFSRGSASA-N
MW237.41 g/mol
LogP4.00
Rot. Bonds5

About (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium

(3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium (PubChem CID 123329057) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium.

Molecular Properties

Compound Name(3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium
PubChem CID123329057
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name(3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium
SMILES[H]/N=C(/C(C)=C(C=CCC)C(C)CC)[N+](C)(C)C
InChIInChI=1S/C15H29N2/c1-8-10-11-14(12(3)9-2)13(4)15(16)17(5,6)7/h10-12,16H,8-9H2,1-7H3/q+1/b11-10?,14-13?,16-15-
InChIKeyUJJUAWZXXPBXFH-BQFSRGSASA-N
XLogP4.00
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-butyl-N,2-diethyl-N,5,6-trimethylocta-2,4-dienimidamide
CID 123909804
(2E)-2-[(Z)-but-2-en-2-yl]-N,N-dimethylpenta-2,4-dienimidamide
CID 142082710
(2E)-N,N-dimethyl-2-prop-1-en-2-ylpenta-2,4-dienimidamide
CID 142082807
N,N-dimethylcyclohepta-1,4,6-triene-1-carboximidamide
CID 142082835
(3Z)-N,N-dimethyl-3-prop-1-en-2-ylhexa-3,5-dienimidamide
CID 142083540
N,N,2-trimethylcyclohexa-1,5-diene-1-carboximidamide
CID 142083031
(E,4R)-N',3,4-trimethyl-2-[(Z)-prop-1-enyl]hex-2-enimidamide
CID 145143507
(E)-N',3,4-trimethyl-2-[(Z)-prop-1-enyl]hex-2-enimidamide
CID 145143808

Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium?
The IUPAC name of (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium (CID 123329057) is (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium.
What is the SMILES notation for (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium?
The canonical SMILES for (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium is [H]/N=C(/C(C)=C(C=CCC)C(C)CC)[N+](C)(C)C.
What is the InChIKey of (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium?
The InChIKey is UJJUAWZXXPBXFH-BQFSRGSASA-N. The full InChI is InChI=1S/C15H29N2/c1-8-10-11-14(12(3)9-2)13(4)15(16)17(5,6)7/h10-12,16H,8-9H2,1-7H3/q+1/b11-10?,14-13?,16-15-.
What are the key properties of (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium?
(3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium has a molecular weight of 237.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yl-2-methylhepta-2,4-dienimidoyl)-trimethylazanium is sourced from PubChem (CID 123329057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).