2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol

C39H80N2O4 — CID 91140362

IUPAC2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol
SMILESC=C(CCCCCC)CCCCCCCCCCC(O)C(CO)NC(CCCCC)CCCCCCCCCC(O)C(N)CO
InChIInChI=1S/C39H80N2O4/c1-4-6-8-21-26-34(3)27-22-16-12-9-10-14-19-25-31-39(45)37(33-43)41-35(28-20-7-5-2)29-23-17-13-11-15-18-24-30-38(44)36(40)32-42/h35-39,41-45H,3-33,40H2,1-2H3
InChIKeyZQTINCKYSIFXRQ-UHFFFAOYSA-N
MW641.08 g/mol
LogP8.87
Rot. Bonds36

About 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol

2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol (PubChem CID 91140362) has the molecular formula C39H80N2O4 and a molecular weight of 641.08 g/mol. Its IUPAC name is 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol.

Molecular Properties

Compound Name2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol
PubChem CID91140362
Molecular FormulaC39H80N2O4
Molecular Weight641.08 g/mol
Exact Mass640.61
IUPAC Name2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol
SMILESC=C(CCCCCC)CCCCCCCCCCC(O)C(CO)NC(CCCCC)CCCCCCCCCC(O)C(N)CO
InChIInChI=1S/C39H80N2O4/c1-4-6-8-21-26-34(3)27-22-16-12-9-10-14-19-25-31-39(45)37(33-43)41-35(28-20-7-5-2)29-23-17-13-11-15-18-24-30-38(44)36(40)32-42/h35-39,41-45H,3-33,40H2,1-2H3
InChIKeyZQTINCKYSIFXRQ-UHFFFAOYSA-N
XLogP8.87
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 58.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

Erythro-1,3-dihydroxy-2-amino-cis-13,14-methylene-eicosane
CID 129669178
2-(Octadec-9-enylamino)octadecane-1,3-diol
CID 54316909
(2S,3R)-2-(octadeca-9,12-dienylamino)octadecane-1,3-diol
CID 57212142
(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol
CID 57268727
2-(Octadeca-9,12-dienylamino)octadecane-1,3-diol
CID 76493398
2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol
CID 87173570
2-[[(Z)-octadec-9-enyl]amino]octadecane-1,3-diol
CID 87173609
(2S,3R)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]octadecane-1,3-diol
CID 87961578
(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol
CID 87961883
2-Amino-14-methylideneicosane-1,3-diol
CID 88039068
(Z)-3-[[(Z)-2-hydroxyicos-11-en-3-yl]amino]icos-11-en-2-ol
CID 88293663
1-[(4-Hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol
CID 91342522

Frequently Asked Questions

What is the IUPAC name of 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol?
The IUPAC name of 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol (CID 91140362) is 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol.
What is the SMILES notation for 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol?
The canonical SMILES for 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol is C=C(CCCCCC)CCCCCCCCCCC(O)C(CO)NC(CCCCC)CCCCCCCCCC(O)C(N)CO.
What is the InChIKey of 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol?
The InChIKey is ZQTINCKYSIFXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O4/c1-4-6-8-21-26-34(3)27-22-16-12-9-10-14-19-25-31-39(45)37(33-43)41-35(28-20-7-5-2)29-23-17-13-11-15-18-24-30-38(44)36(40)32-42/h35-39,41-45H,3-33,40H2,1-2H3.
What are the key properties of 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol?
2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol has a molecular weight of 641.08 g/mol, XLogP of 8.87, 36 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17-amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol is sourced from PubChem (CID 91140362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).