dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium

C45H78N+ — CID 173228667

IUPACdimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium
SMILESCCCCCCCCCCCCCCC=CC=CC(c1ccccc1)[N+](C)(C)C=CC=CCCCCCCCCCCCCCC
InChIInChI=1S/C45H78N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-45(44-40-36-35-37-41-44)46(3,4)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-43,45H,5-30H2,1-4H3/q+1
InChIKeyZNRGAMBSYSAAKJ-UHFFFAOYSA-N
MW633.13 g/mol
LogP15.17
Rot. Bonds32

About dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium

dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium (PubChem CID 173228667) has the molecular formula C45H78N+ and a molecular weight of 633.13 g/mol. Its IUPAC name is dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium.

Molecular Properties

Compound Namedimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium
PubChem CID173228667
Molecular FormulaC45H78N+
Molecular Weight633.13 g/mol
Exact Mass632.61
IUPAC Namedimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium
SMILESCCCCCCCCCCCCCCC=CC=CC(c1ccccc1)[N+](C)(C)C=CC=CCCCCCCCCCCCCCC
InChIInChI=1S/C45H78N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-45(44-40-36-35-37-41-44)46(3,4)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-43,45H,5-30H2,1-4H3/q+1
InChIKeyZNRGAMBSYSAAKJ-UHFFFAOYSA-N
XLogP15.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.13
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

octadec-3-en-2-ylbenzene
CID 140717946
dodec-3-en-2-ylbenzene
CID 140717956
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
octadeca-1,3-dienylbenzene
CID 54155436
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium
CID 20838771
(E)-1-phenyloct-2-en-1-ol
CID 10822082
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
(22E)-heptatetraconta-22,24-diene
CID 56629131
2-methylhexadeca-3,5-diene
CID 140995829
benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
CID 19898338
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium?
The IUPAC name of dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium (CID 173228667) is dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium.
What is the SMILES notation for dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium?
The canonical SMILES for dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium is CCCCCCCCCCCCCCC=CC=CC(c1ccccc1)[N+](C)(C)C=CC=CCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium?
The InChIKey is ZNRGAMBSYSAAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-45(44-40-36-35-37-41-44)46(3,4)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-43,45H,5-30H2,1-4H3/q+1.
What are the key properties of dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium?
dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium has a molecular weight of 633.13 g/mol, XLogP of 15.17, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadeca-1,3-dienyl-(1-phenylnonadeca-2,4-dienyl)azanium is sourced from PubChem (CID 173228667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).