1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine

C43H81NO2 — CID 91214824

IUPAC1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
SMILESCCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CC(CCCC)C(C)CCCC)OCC(CN(C)C)CO1
InChIInChI=1S/C43H81NO2/c1-7-10-13-14-15-16-21-24-27-30-35-43(45-38-41(39-46-43)37-44(5)6)36-31-28-25-22-19-17-18-20-23-26-29-34-42(33-12-9-3)40(4)32-11-8-2/h10,13,20,23,29,34,40-42H,7-9,11-12,14-19,21-22,24-28,30-33,35-39H2,1-6H3
InChIKeyHLRGPHJVHDUOER-UHFFFAOYSA-N
MW644.13 g/mol
LogP13.25
Rot. Bonds31

About 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine

1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine (PubChem CID 91214824) has the molecular formula C43H81NO2 and a molecular weight of 644.13 g/mol. Its IUPAC name is 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
PubChem CID91214824
Molecular FormulaC43H81NO2
Molecular Weight644.13 g/mol
Exact Mass643.63
IUPAC Name1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
SMILESCCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CC(CCCC)C(C)CCCC)OCC(CN(C)C)CO1
InChIInChI=1S/C43H81NO2/c1-7-10-13-14-15-16-21-24-27-30-35-43(45-38-41(39-46-43)37-44(5)6)36-31-28-25-22-19-17-18-20-23-26-29-34-42(33-12-9-3)40(4)32-11-8-2/h10,13,20,23,29,34,40-42H,7-9,11-12,14-19,21-22,24-28,30-33,35-39H2,1-6H3
InChIKeyHLRGPHJVHDUOER-UHFFFAOYSA-N
XLogP13.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine (CID 91214824) is 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine is CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CC(CCCC)C(C)CCCC)OCC(CN(C)C)CO1.
What is the InChIKey of 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
The InChIKey is HLRGPHJVHDUOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO2/c1-7-10-13-14-15-16-21-24-27-30-35-43(45-38-41(39-46-43)37-44(5)6)36-31-28-25-22-19-17-18-20-23-26-29-34-42(33-12-9-3)40(4)32-11-8-2/h10,13,20,23,29,34,40-42H,7-9,11-12,14-19,21-22,24-28,30-33,35-39H2,1-6H3.
What are the key properties of 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine?
1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine has a molecular weight of 644.13 g/mol, XLogP of 13.25, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(14-butyl-15-methylnonadeca-9,12-dienyl)-2-dodec-9-enyl-1,3-dioxan-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 91214824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).