(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine

C21H39N2+ — CID 154955614

IUPAC(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine
SMILESCN(C)/C=C/C(C)(C)/C=C/C(C)(C)/C1=[N+](\C)CCCCCCC1
InChIInChI=1S/C21H39N2/c1-20(2,16-18-22(5)6)14-15-21(3,4)19-13-11-9-8-10-12-17-23(19)7/h14-16,18H,8-13,17H2,1-7H3/q+1/b15-14+,18-16+,23-19+
InChIKeyIQKAKKQYQXEAEQ-LXVCUWKXSA-N
MW319.56 g/mol
LogP5.11
Rot. Bonds5

About (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine

(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine (PubChem CID 154955614) has the molecular formula C21H39N2+ and a molecular weight of 319.56 g/mol. Its IUPAC name is (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine.

Molecular Properties

Compound Name(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine
PubChem CID154955614
Molecular FormulaC21H39N2+
Molecular Weight319.56 g/mol
Exact Mass319.31
IUPAC Name(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine
SMILESCN(C)/C=C/C(C)(C)/C=C/C(C)(C)/C1=[N+](\C)CCCCCCC1
InChIInChI=1S/C21H39N2/c1-20(2,16-18-22(5)6)14-15-21(3,4)19-13-11-9-8-10-12-17-23(19)7/h14-16,18H,8-13,17H2,1-7H3/q+1/b15-14+,18-16+,23-19+
InChIKeyIQKAKKQYQXEAEQ-LXVCUWKXSA-N
XLogP5.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine?
The IUPAC name of (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine (CID 154955614) is (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine.
What is the SMILES notation for (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine?
The canonical SMILES for (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine is CN(C)/C=C/C(C)(C)/C=C/C(C)(C)/C1=[N+](\C)CCCCCCC1.
What is the InChIKey of (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine?
The InChIKey is IQKAKKQYQXEAEQ-LXVCUWKXSA-N. The full InChI is InChI=1S/C21H39N2/c1-20(2,16-18-22(5)6)14-15-21(3,4)19-13-11-9-8-10-12-17-23(19)7/h14-16,18H,8-13,17H2,1-7H3/q+1/b15-14+,18-16+,23-19+.
What are the key properties of (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine?
(1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine has a molecular weight of 319.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-N,N,3,3,6-pentamethyl-6-(1-methyl-3,4,5,6,7,8-hexahydro-2H-azonin-1-ium-9-yl)hepta-1,4-dien-1-amine is sourced from PubChem (CID 154955614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).