[6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium

C25H45N2+ — CID 123792322

IUPAC[6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium
SMILESC=C(C(N)=C1C=CC(C)=C(C)CCC1)C(C)CC(C)CC[N+](C)(C)CCC
InChIInChI=1S/C25H45N2/c1-9-16-27(7,8)17-15-19(2)18-22(5)23(6)25(26)24-12-10-11-20(3)21(4)13-14-24/h13-14,19,22H,6,9-12,15-18,26H2,1-5,7-8H3/q+1
InChIKeyFVRJMTTZEPGUFP-UHFFFAOYSA-N
MW373.65 g/mol
LogP6.37
Rot. Bonds9

About [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium

[6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium (PubChem CID 123792322) has the molecular formula C25H45N2+ and a molecular weight of 373.65 g/mol. Its IUPAC name is [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium.

Molecular Properties

Compound Name[6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium
PubChem CID123792322
Molecular FormulaC25H45N2+
Molecular Weight373.65 g/mol
Exact Mass373.36
IUPAC Name[6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium
SMILESC=C(C(N)=C1C=CC(C)=C(C)CCC1)C(C)CC(C)CC[N+](C)(C)CCC
InChIInChI=1S/C25H45N2/c1-9-16-27(7,8)17-15-19(2)18-22(5)23(6)25(26)24-12-10-11-20(3)21(4)13-14-24/h13-14,19,22H,6,9-12,15-18,26H2,1-5,7-8H3/q+1
InChIKeyFVRJMTTZEPGUFP-UHFFFAOYSA-N
XLogP6.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium?
The IUPAC name of [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium (CID 123792322) is [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium.
What is the SMILES notation for [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium?
The canonical SMILES for [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium is C=C(C(N)=C1C=CC(C)=C(C)CCC1)C(C)CC(C)CC[N+](C)(C)CCC.
What is the InChIKey of [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium?
The InChIKey is FVRJMTTZEPGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N2/c1-9-16-27(7,8)17-15-19(2)18-22(5)23(6)25(26)24-12-10-11-20(3)21(4)13-14-24/h13-14,19,22H,6,9-12,15-18,26H2,1-5,7-8H3/q+1.
What are the key properties of [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium?
[6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium has a molecular weight of 373.65 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[amino-(4,5-dimethylcycloocta-2,4-dien-1-ylidene)methyl]-3,5-dimethylhept-6-enyl]-dimethyl-propylazanium is sourced from PubChem (CID 123792322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).