(3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium

C22H40N+ — CID 123551976

IUPAC(3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium
SMILESCC=CC(C)(C=CC(C)C)CC(CC)CC(=CC=[N+](C)C)CC
InChIInChI=1S/C22H40N/c1-9-14-22(6,15-12-19(4)5)18-21(11-3)17-20(10-2)13-16-23(7)8/h9,12-16,19,21H,10-11,17-18H2,1-8H3/q+1
InChIKeyMIQZFILSXCULDW-UHFFFAOYSA-N
MW318.57 g/mol
LogP6.27
Rot. Bonds10

About (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium

(3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium (PubChem CID 123551976) has the molecular formula C22H40N+ and a molecular weight of 318.57 g/mol. Its IUPAC name is (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium.

Molecular Properties

Compound Name(3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium
PubChem CID123551976
Molecular FormulaC22H40N+
Molecular Weight318.57 g/mol
Exact Mass318.32
IUPAC Name(3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium
SMILESCC=CC(C)(C=CC(C)C)CC(CC)CC(=CC=[N+](C)C)CC
InChIInChI=1S/C22H40N/c1-9-14-22(6,15-12-19(4)5)18-21(11-3)17-20(10-2)13-16-23(7)8/h9,12-16,19,21H,10-11,17-18H2,1-8H3/q+1
InChIKeyMIQZFILSXCULDW-UHFFFAOYSA-N
XLogP6.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Retinyl-BA
CID 6443214
(2E,4E,6E,8E)-N-butyl-3-tert-butyl-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 14078328
(2Z,4E)-3-methyl-N-propyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dien-1-imine
CID 101718035
(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 20839126
(2E,4E,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 21722405
N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 54548247
1-(3-Pentyl-3-propyloctyl)-1-azoniacyclododeca-4,8,12-triene
CID 57133339
(2Z,4E,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 57703444
(2E,4Z,6E,8E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 59381630
(2E,4Z,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 89206355
N-[6-but-1-en-2-yl-3-methylidene-4-(3-methylpentan-3-yl)undec-6-enyl]prop-2-en-1-imine
CID 91378339
5-ethyl-N,2-dimethyltridec-2-en-1-imine
CID 91514795

Frequently Asked Questions

What is the IUPAC name of (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium?
The IUPAC name of (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium (CID 123551976) is (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium.
What is the SMILES notation for (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium?
The canonical SMILES for (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium is CC=CC(C)(C=CC(C)C)CC(CC)CC(=CC=[N+](C)C)CC.
What is the InChIKey of (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium?
The InChIKey is MIQZFILSXCULDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N/c1-9-14-22(6,15-12-19(4)5)18-21(11-3)17-20(10-2)13-16-23(7)8/h9,12-16,19,21H,10-11,17-18H2,1-8H3/q+1.
What are the key properties of (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium?
(3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium has a molecular weight of 318.57 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-7,10-dimethyl-7-prop-1-enylundeca-2,8-dienylidene)-dimethylazanium is sourced from PubChem (CID 123551976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).