carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine

C25H49N3 — CID 157225592

IUPACcarbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
SMILESCCCCC/C=C\C/C=C/CCCCCCCC1=[N+](CCN)CCN1CC.[CH3-]
InChIInChI=1S/C24H46N3.CH3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-26(4-2)22-23-27(24)21-20-25;/h8-9,11-12H,3-7,10,13-23,25H2,1-2H3;1H3/q+1;-1/b9-8-,12-11+;
InChIKeyATMQIFSSSFLINP-LGTAWNHOSA-N
MW391.69 g/mol
LogP5.96
Rot. Bonds17

About carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine

carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine (PubChem CID 157225592) has the molecular formula C25H49N3 and a molecular weight of 391.69 g/mol. Its IUPAC name is carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Namecarbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
PubChem CID157225592
Molecular FormulaC25H49N3
Molecular Weight391.69 g/mol
Exact Mass391.39
IUPAC Namecarbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
SMILESCCCCC/C=C\C/C=C/CCCCCCCC1=[N+](CCN)CCN1CC.[CH3-]
InChIInChI=1S/C24H46N3.CH3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-26(4-2)22-23-27(24)21-20-25;/h8-9,11-12H,3-7,10,13-23,25H2,1-2H3;1H3/q+1;-1/b9-8-,12-11+;
InChIKeyATMQIFSSSFLINP-LGTAWNHOSA-N
XLogP5.96
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.69
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 118218153
carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 157262664
2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 6437150
(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol
CID 69331332
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
(12E,15E)-henicosa-12,15-dien-1-amine
CID 139349324
(9E,12E)-octadeca-9,12-dien-1-amine
CID 6504752
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
2-[2-[(E)-heptadec-4-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323519
1-(1-heptadec-2-enyl-3-oxido-4,5-dihydroimidazol-3-ium-2-yl)ethanamine
CID 173461345

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
The IUPAC name of carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine (CID 157225592) is carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine.
What is the SMILES notation for carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
The canonical SMILES for carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine is CCCCC/C=C\C/C=C/CCCCCCCC1=[N+](CCN)CCN1CC.[CH3-].
What is the InChIKey of carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
The InChIKey is ATMQIFSSSFLINP-LGTAWNHOSA-N. The full InChI is InChI=1S/C24H46N3.CH3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-26(4-2)22-23-27(24)21-20-25;/h8-9,11-12H,3-7,10,13-23,25H2,1-2H3;1H3/q+1;-1/b9-8-,12-11+;.
What are the key properties of carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine has a molecular weight of 391.69 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine is sourced from PubChem (CID 157225592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).