heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate

C49H102N2O5 — CID 153333326

IUPACheptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate
SMILESCCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCCOC=O.CCCCCCCCN(CCCCCCCC)CCCCNOC
InChIInChI=1S/C21H46N2O.C18H36O2.C10H20O2/c1-4-6-8-10-12-15-19-23(21-17-14-18-22-24-3)20-16-13-11-9-7-5-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-12-10-11/h22H,4-21H2,1-3H3;17-18H,3-16H2,1-2H3;10H,2-9H2,1H3
InChIKeyGJLVXKRDAXLIPJ-UHFFFAOYSA-N
MW799.36 g/mol
LogP14.88
Rot. Bonds45

About heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate

heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate (PubChem CID 153333326) has the molecular formula C49H102N2O5 and a molecular weight of 799.36 g/mol. Its IUPAC name is heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate.

Molecular Properties

Compound Nameheptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate
PubChem CID153333326
Molecular FormulaC49H102N2O5
Molecular Weight799.36 g/mol
Exact Mass798.78
IUPAC Nameheptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate
SMILESCCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCCOC=O.CCCCCCCCN(CCCCCCCC)CCCCNOC
InChIInChI=1S/C21H46N2O.C18H36O2.C10H20O2/c1-4-6-8-10-12-15-19-23(21-17-14-18-22-24-3)20-16-13-11-9-7-5-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-12-10-11/h22H,4-21H2,1-3H3;17-18H,3-16H2,1-2H3;10H,2-9H2,1H3
InChIKeyGJLVXKRDAXLIPJ-UHFFFAOYSA-N
XLogP14.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.36
LogP ≤ 514.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
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hexacosyl formate
CID 87446465
decane;3-[(3-ethyl-5-formamidopentyl)-tetradecylamino]propyl formate;N,N',N'-tri(nonyl)ethane-1,2-diamine
CID 171538779
20-(diethylamino)icosyl formate
CID 87852007
16-(diethylamino)hexadecyl formate
CID 87852321

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate?
The IUPAC name of heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate (CID 153333326) is heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate.
What is the SMILES notation for heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate?
The canonical SMILES for heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate is CCCCCCCCC(CCCCCCCC)OC=O.CCCCCCCCCOC=O.CCCCCCCCN(CCCCCCCC)CCCCNOC.
What is the InChIKey of heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate?
The InChIKey is GJLVXKRDAXLIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O.C18H36O2.C10H20O2/c1-4-6-8-10-12-15-19-23(21-17-14-18-22-24-3)20-16-13-11-9-7-5-2;1-3-5-7-9-11-13-15-18(20-17-19)16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-12-10-11/h22H,4-21H2,1-3H3;17-18H,3-16H2,1-2H3;10H,2-9H2,1H3.
What are the key properties of heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate?
heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate has a molecular weight of 799.36 g/mol, XLogP of 14.88, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl formate;N-methoxy-N',N'-dioctylbutane-1,4-diamine;nonyl formate is sourced from PubChem (CID 153333326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).