1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol

C39H83N3O2 — CID 148647551

IUPAC1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
SMILESCCCCCCCCCCCCCCC(CCCCN(CCCCCCCCCCCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C39H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(33-38(43)34-40)30-26-28-32-42(36-39(44)35-41)31-27-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,43-44H,3-36,40-41H2,1-2H3
InChIKeyNLGNGBHRXDYODH-UHFFFAOYSA-N
MW626.11 g/mol
LogP9.90
Rot. Bonds37

About 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol

1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol (PubChem CID 148647551) has the molecular formula C39H83N3O2 and a molecular weight of 626.11 g/mol. Its IUPAC name is 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol.

Molecular Properties

Compound Name1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
PubChem CID148647551
Molecular FormulaC39H83N3O2
Molecular Weight626.11 g/mol
Exact Mass625.65
IUPAC Name1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
SMILESCCCCCCCCCCCCCCC(CCCCN(CCCCCCCCCCCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C39H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(33-38(43)34-40)30-26-28-32-42(36-39(44)35-41)31-27-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,43-44H,3-36,40-41H2,1-2H3
InChIKeyNLGNGBHRXDYODH-UHFFFAOYSA-N
XLogP9.90
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.11
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol with MolForge

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Related Compounds

(11Z)-1-amino-4-[2-[3-[(3-amino-2-hydroxypropyl)-[(10Z)-hexadeca-7,10-dienyl]amino]propyl-[(7Z)-hexadeca-7,10-dienyl]amino]ethyl]icosa-11,14-dien-2-ol
CID 166846178
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 155441245
1-amino-4-butyloctan-2-ol
CID 57288695
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
1-amino-3-[5-[(3-amino-2-hydroxypropyl)-[(9E,12E)-octadeca-9,12-dienyl]amino]pentyl-[(9E,12Z)-octadeca-9,12-dienyl]amino]propan-2-ol
CID 155602039
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
CID 172572303
9-hexylheptadecan-7-ol
CID 19871685
N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol?
The IUPAC name of 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol (CID 148647551) is 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol.
What is the SMILES notation for 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol?
The canonical SMILES for 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol is CCCCCCCCCCCCCCC(CCCCN(CCCCCCCCCCCCCC)CC(O)CN)CC(O)CN.
What is the InChIKey of 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol?
The InChIKey is NLGNGBHRXDYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H83N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(33-38(43)34-40)30-26-28-32-42(36-39(44)35-41)31-27-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,43-44H,3-36,40-41H2,1-2H3.
What are the key properties of 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol?
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol has a molecular weight of 626.11 g/mol, XLogP of 9.90, 37 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol is sourced from PubChem (CID 148647551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).