2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine

C45H77NO2 — CID 76702087

IUPAC2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
SMILESCCCCCCC=CCC=CCC=CCC=CCCCOCC(CN(C)C)OCCCC=CCC=CCC=CCC=CCCCCCC
InChIInChI=1S/C45H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-44-45(43-46(3)4)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,21-24,27-30,33-36,45H,5-14,19-20,25-26,31-32,37-44H2,1-4H3
InChIKeyIBYVYHHVYWTZAD-UHFFFAOYSA-N
MW664.12 g/mol
LogP13.24
Rot. Bonds35

About 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine

2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine (PubChem CID 76702087) has the molecular formula C45H77NO2 and a molecular weight of 664.12 g/mol. Its IUPAC name is 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
PubChem CID76702087
Molecular FormulaC45H77NO2
Molecular Weight664.12 g/mol
Exact Mass663.60
IUPAC Name2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine
SMILESCCCCCCC=CCC=CCC=CCC=CCCCOCC(CN(C)C)OCCCC=CCC=CCC=CCC=CCCCCCC
InChIInChI=1S/C45H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-44-45(43-46(3)4)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,21-24,27-30,33-36,45H,5-14,19-20,25-26,31-32,37-44H2,1-4H3
InChIKeyIBYVYHHVYWTZAD-UHFFFAOYSA-N
XLogP13.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.12
LogP ≤ 513.24
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'}

Analyze 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propan-1-amine
CID 71611856
3-heptadeca-9,12-dienoxy-2-hexoxy-N,N-dimethylpropan-1-amine
CID 123603884
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-N,N-dimethylpropan-1-amine;2,3-bis[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoxy]-N,N-dimethylpropan-1-amine;N,N-dimethyl-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propan-1-amine;methane
CID 161268850
N,N-dimethyl-2-[(Z)-nonadec-9-enoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-octadecoxypropan-1-amine;N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine;2-[(Z)-hex-3-enoxy]-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine;2-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
CID 161315066
3,4-bis[(9Z,12Z)-hexadeca-9,12-dienoxy]-N,N-dimethylbutan-1-amine
CID 164815643
5-[2-(heptadeca-8,11-dienoxymethyl)-3-octadeca-9,12-dienoxypropoxy]-N,N-dimethyl-4-octadeca-9,12-dienoxypentan-1-amine
CID 123895154
N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
CID 76749824
(2R)-2-[(Z)-dodec-8-enoxy]-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethanamine
CID 87343629
N,N-dimethyl-2-[(3-nonadeca-9,13-dienoxy-2-octadeca-9,12-dienoxypropyl)disulfanyl]ethanamine
CID 123704923
N,N-dimethyl-5,6-bis(octadec-9-enoxy)hexan-1-amine
CID 54340394
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine?
The IUPAC name of 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine (CID 76702087) is 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine is CCCCCCC=CCC=CCC=CCC=CCCCOCC(CN(C)C)OCCCC=CCC=CCC=CCC=CCCCCCC.
What is the InChIKey of 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine?
The InChIKey is IBYVYHHVYWTZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-44-45(43-46(3)4)48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,21-24,27-30,33-36,45H,5-14,19-20,25-26,31-32,37-44H2,1-4H3.
What are the key properties of 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine?
2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine has a molecular weight of 664.12 g/mol, XLogP of 13.24, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(icosa-4,7,10,13-tetraenoxy)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 76702087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).