cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium

C18H29N2+ — CID 54034706

IUPACcyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium
SMILESC=CC(C)=CCC(C(=C)C)C(C)(C=C)[N+](C)(C)CC#N
InChIInChI=1S/C18H29N2/c1-9-16(5)11-12-17(15(3)4)18(6,10-2)20(7,8)14-13-19/h9-11,17H,1-3,12,14H2,4-8H3/q+1
InChIKeyPIMGLLNIKNFKJJ-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.25
Rot. Bonds8

About cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium

cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium (PubChem CID 54034706) has the molecular formula C18H29N2+ and a molecular weight of 273.44 g/mol. Its IUPAC name is cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium.

Molecular Properties

Compound Namecyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium
PubChem CID54034706
Molecular FormulaC18H29N2+
Molecular Weight273.44 g/mol
Exact Mass273.23
IUPAC Namecyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium
SMILESC=CC(C)=CCC(C(=C)C)C(C)(C=C)[N+](C)(C)CC#N
InChIInChI=1S/C18H29N2/c1-9-16(5)11-12-17(15(3)4)18(6,10-2)20(7,8)14-13-19/h9-11,17H,1-3,12,14H2,4-8H3/q+1
InChIKeyPIMGLLNIKNFKJJ-UHFFFAOYSA-N
XLogP4.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-1-methyl-6-propan-2-yl-2,3-dihydropyridine-6-carbonitrile
CID 12581473
(2Z,6Z)-N-ethyl-N,8,9-trimethyl-4,5-dimethylidenecyclonona-2,6-dien-1-amine
CID 130444240
(3R,4R,6Z,8Z)-3-ethyl-N,N,2-trimethyl-5-methylidenedeca-6,8-dien-4-amine
CID 130469959
(2E,4Z)-N-ethyl-3,7-dimethyl-N-[(3R)-3-methylhexan-3-yl]-6-methylideneocta-2,4,7-trien-2-amine;2-methylpropanenitrile
CID 145083956
4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine
CID 155197256
(Z,3R)-N-ethyl-N-methyl-7-methylidene-3-propan-2-ylnon-5-en-1-amine
CID 156544400
1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine
CID 166865012
1,5-dimethyl-3-propan-2-yl-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-2-carbonitrile
CID 166943161
1,4-dimethyl-5-[(1Z,3Z)-penta-1,3-dienyl]-3-propan-2-yl-2,3-dihydropyrrole
CID 167251723
3,4-bis(ethenyl)-1,5-dimethyl-5-propan-2-yl-2H-pyrrole;ethane
CID 172575209
N-[2-(6-ethenyl-4-methylcyclohexa-2,4-dien-1-yl)ethyl]-N,2-dimethylhepta-1,6-dien-3-amine
CID 174349515
(Z,5Z)-5-ethylidene-N,N',N',6-tetramethyl-2-methylidene-N-propylnon-3-ene-1,9-diamine
CID 142945532

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium?
The IUPAC name of cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium (CID 54034706) is cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium.
What is the SMILES notation for cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium?
The canonical SMILES for cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium is C=CC(C)=CCC(C(=C)C)C(C)(C=C)[N+](C)(C)CC#N.
What is the InChIKey of cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium?
The InChIKey is PIMGLLNIKNFKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N2/c1-9-16(5)11-12-17(15(3)4)18(6,10-2)20(7,8)14-13-19/h9-11,17H,1-3,12,14H2,4-8H3/q+1.
What are the key properties of cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium?
cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium has a molecular weight of 273.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-(3,7-dimethyl-4-prop-1-en-2-ylnona-1,6,8-trien-3-yl)-dimethylazanium is sourced from PubChem (CID 54034706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).