2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol

C39H74N2O — CID 54290066

IUPAC2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(N)(CO)C(N)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H74N2O/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-39(41,37-42)38(40)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,42H,3-10,12,14-16,18,20,23-25,27,29-37,40-41H2,1-2H3
InChIKeyRWWMNPCQDTZUEO-UHFFFAOYSA-N
MW587.03 g/mol
LogP11.41
Rot. Bonds32

About 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol

2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol (PubChem CID 54290066) has the molecular formula C39H74N2O and a molecular weight of 587.03 g/mol. Its IUPAC name is 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol.

Molecular Properties

Compound Name2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol
PubChem CID54290066
Molecular FormulaC39H74N2O
Molecular Weight587.03 g/mol
Exact Mass586.58
IUPAC Name2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(N)(CO)C(N)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H74N2O/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-39(41,37-42)38(40)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,42H,3-10,12,14-16,18,20,23-25,27,29-37,40-41H2,1-2H3
InChIKeyRWWMNPCQDTZUEO-UHFFFAOYSA-N
XLogP11.41
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.03
LogP ≤ 511.41
H-Bond Donors ≤ 53
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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Related Compounds

3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
3-(Aminomethyl)nonadec-10-en-1-ol
CID 54391773
3-Amino-3-heptadec-8-enylpentane-1,5-diol
CID 54405405
2-Amino-3-ethyl-2-icos-11-en-3-ylicos-11-en-1-ol
CID 57032364
3-Amino-4-hexadec-7-enylhexane-1,6-diol
CID 57070237
3-Amino-3-henicos-12-enylpentane-1,5-diol
CID 73866801
3-amino-3-[(Z)-heptadec-8-enyl]pentane-1,5-diol
CID 87073332
3-amino-3-[(Z)-octadec-9-enyl]pentane-1,5-diol
CID 87104094
3-amino-3-[(Z)-henicos-12-enyl]pentane-1,5-diol
CID 87250848

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol?
The IUPAC name of 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol (CID 54290066) is 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol.
What is the SMILES notation for 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol?
The canonical SMILES for 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol is CCCCCC=CCC=CCC=CCC=CCCCCC(N)(CO)C(N)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol?
The InChIKey is RWWMNPCQDTZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N2O/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-39(41,37-42)38(40)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,42H,3-10,12,14-16,18,20,23-25,27,29-37,40-41H2,1-2H3.
What are the key properties of 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol?
2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol has a molecular weight of 587.03 g/mol, XLogP of 11.41, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol is sourced from PubChem (CID 54290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).