dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium

C21H41N2+ — CID 123528720

About dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium

dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium (PubChem CID 123528720) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium.

Molecular Properties

• Compound Name: dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium
• PubChem CID: 123528720
• Molecular Formula: C21H41N2+
• Molecular Weight: 321.57 g/mol
• Exact Mass: 321.33
• IUPAC Name: dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium
• SMILES: C=C(C=CC)C(=C)N(C)CC[N+](C)(C)CC(CCCC)C(C)C
• InChI: InChI=1S/C21H41N2/c1-10-12-14-21(18(3)4)17-23(8,9)16-15-22(7)20(6)19(5)13-11-2/h11,13,18,21H,5-6,10,12,14-17H2,1-4,7-9H3/q+1
• InChIKey: LRGYOGQPUATIIQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium?

The IUPAC name of dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium (CID 123528720) is dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium.

What is the SMILES notation for dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium?

The canonical SMILES for dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium is C=C(C=CC)C(=C)N(C)CC[N+](C)(C)CC(CCCC)C(C)C.

What is the InChIKey of dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium?

The InChIKey is LRGYOGQPUATIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-10-12-14-21(18(3)4)17-23(8,9)16-15-22(7)20(6)19(5)13-11-2/h11,13,18,21H,5-6,10,12,14-17H2,1-4,7-9H3/q+1.

What are the key properties of dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium?

dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium has a molecular weight of 321.57 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium is sourced from PubChem (CID 123528720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).