decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine

C65H136N4O3 — CID 171538779

IUPACdecane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine
SMILESCCCCCCCCCC.CCCCCCCCCCCCCCN(CCCOC=O)CCC(CC)CCNC=O.CCCCCCCCCNCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C29H62N2.C26H52N2O3.C10H22/c1-4-7-10-13-16-19-22-25-30-26-29-31(27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3;1-3-5-6-7-8-9-10-11-12-13-14-15-20-28(21-16-23-31-25-30)22-18-26(4-2)17-19-27-24-29;1-3-5-7-9-10-8-6-4-2/h30H,4-29H2,1-3H3;24-26H,3-23H2,1-2H3,(H,27,29);3-10H2,1-2H3
InChIKeyIHRUOCSNLQYQDA-UHFFFAOYSA-N
MW1021.83 g/mol
LogP19.38
Rot. Bonds60

About decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine

decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine (PubChem CID 171538779) has the molecular formula C65H136N4O3 and a molecular weight of 1021.83 g/mol. Its IUPAC name is decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine.

Molecular Properties

Compound Namedecane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine
PubChem CID171538779
Molecular FormulaC65H136N4O3
Molecular Weight1021.83 g/mol
Exact Mass1021.06
IUPAC Namedecane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine
SMILESCCCCCCCCCC.CCCCCCCCCCCCCCN(CCCOC=O)CCC(CC)CCNC=O.CCCCCCCCCNCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C29H62N2.C26H52N2O3.C10H22/c1-4-7-10-13-16-19-22-25-30-26-29-31(27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3;1-3-5-6-7-8-9-10-11-12-13-14-15-20-28(21-16-23-31-25-30)22-18-26(4-2)17-19-27-24-29;1-3-5-7-9-10-8-6-4-2/h30H,4-29H2,1-3H3;24-26H,3-23H2,1-2H3,(H,27,29);3-10H2,1-2H3
InChIKeyIHRUOCSNLQYQDA-UHFFFAOYSA-N
XLogP19.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.83
LogP ≤ 519.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate
CID 153333326
3-(butylamino)propyl formate
CID 87316464
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
13-[butyl(ethyl)amino]tridecyl formate
CID 87852279
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
3-ethylheptyl formate
CID 174415857
hexacosyl formate
CID 87446465
N-(3,3-didecoxypropyl)formamide
CID 57283019
19-(diethylamino)nonadecyl formate
CID 87851471

Frequently Asked Questions

What is the IUPAC name of decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine?
The IUPAC name of decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine (CID 171538779) is decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine.
What is the SMILES notation for decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine?
The canonical SMILES for decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine is CCCCCCCCCC.CCCCCCCCCCCCCCN(CCCOC=O)CCC(CC)CCNC=O.CCCCCCCCCNCCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine?
The InChIKey is IHRUOCSNLQYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N2.C26H52N2O3.C10H22/c1-4-7-10-13-16-19-22-25-30-26-29-31(27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3;1-3-5-6-7-8-9-10-11-12-13-14-15-20-28(21-16-23-31-25-30)22-18-26(4-2)17-19-27-24-29;1-3-5-7-9-10-8-6-4-2/h30H,4-29H2,1-3H3;24-26H,3-23H2,1-2H3,(H,27,29);3-10H2,1-2H3.
What are the key properties of decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine?
decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine has a molecular weight of 1021.83 g/mol, XLogP of 19.38, 60 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine is sourced from PubChem (CID 171538779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).