4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol

C30H62N2O3 — CID 88681264

IUPAC4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(CC(C)O)C(N)(CC(C)O)CC(C)O
InChIInChI=1S/C30H62N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-25-29(22-26(2)33)30(31,23-27(3)34)24-28(4)35/h12-13,26-29,32-35H,5-11,14-25,31H2,1-4H3/b13-12-
InChIKeyDWEAOJIAVNXSNX-SEYXRHQNSA-N
MW498.84 g/mol
LogP6.24
Rot. Bonds25

About 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol

4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol (PubChem CID 88681264) has the molecular formula C30H62N2O3 and a molecular weight of 498.84 g/mol. Its IUPAC name is 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol.

Molecular Properties

Compound Name4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol
PubChem CID88681264
Molecular FormulaC30H62N2O3
Molecular Weight498.84 g/mol
Exact Mass498.48
IUPAC Name4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(CC(C)O)C(N)(CC(C)O)CC(C)O
InChIInChI=1S/C30H62N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-25-29(22-26(2)33)30(31,23-27(3)34)24-28(4)35/h12-13,26-29,32-35H,5-11,14-25,31H2,1-4H3/b13-12-
InChIKeyDWEAOJIAVNXSNX-SEYXRHQNSA-N
XLogP6.24
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol?
The IUPAC name of 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol (CID 88681264) is 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol.
What is the SMILES notation for 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol?
The canonical SMILES for 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol is CCCCCCCC/C=C\CCCCCCCCNCC(CC(C)O)C(N)(CC(C)O)CC(C)O.
What is the InChIKey of 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol?
The InChIKey is DWEAOJIAVNXSNX-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H62N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-25-29(22-26(2)33)30(31,23-27(3)34)24-28(4)35/h12-13,26-29,32-35H,5-11,14-25,31H2,1-4H3/b13-12-.
What are the key properties of 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol?
4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol has a molecular weight of 498.84 g/mol, XLogP of 6.24, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-hydroxypropyl)-5-[[[(Z)-octadec-9-enyl]amino]methyl]octane-2,7-diol is sourced from PubChem (CID 88681264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).