molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate

C45H92N2O6 — CID 178021790

IUPACmolecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(OCCCCCCCC)OCCCCCCCC)CCCNC(=O)OC.[H][H]
InChIInChI=1S/C45H90N2O6.H2/c1-5-8-11-14-17-25-30-40-51-43(48)34-26-19-18-21-28-37-47(39-33-36-46-45(49)50-4)38-29-22-20-27-35-44(52-41-31-23-15-12-9-6-2)53-42-32-24-16-13-10-7-3;/h44H,5-42H2,1-4H3,(H,46,49);1H
InChIKeyWNKBLHPWJZOHRY-UHFFFAOYSA-N
MW757.24 g/mol
LogP12.95
Rot. Bonds43

About molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate

molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate (PubChem CID 178021790) has the molecular formula C45H92N2O6 and a molecular weight of 757.24 g/mol. Its IUPAC name is molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate.

Molecular Properties

Compound Namemolecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
PubChem CID178021790
Molecular FormulaC45H92N2O6
Molecular Weight757.24 g/mol
Exact Mass756.70
IUPAC Namemolecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(OCCCCCCCC)OCCCCCCCC)CCCNC(=O)OC.[H][H]
InChIInChI=1S/C45H90N2O6.H2/c1-5-8-11-14-17-25-30-40-51-43(48)34-26-19-18-21-28-37-47(39-33-36-46-45(49)50-4)38-29-22-20-27-35-44(52-41-31-23-15-12-9-6-2)53-42-32-24-16-13-10-7-3;/h44H,5-42H2,1-4H3,(H,46,49);1H
InChIKeyWNKBLHPWJZOHRY-UHFFFAOYSA-N
XLogP12.95
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873
octyl 6,6-dioctoxyhexanoate
CID 118168748
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate
CID 155599590
butyl 7,7-dibutoxyheptanoate
CID 545414

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate?
The IUPAC name of molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate (CID 178021790) is molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate.
What is the SMILES notation for molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate?
The canonical SMILES for molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(OCCCCCCCC)OCCCCCCCC)CCCNC(=O)OC.[H][H].
What is the InChIKey of molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate?
The InChIKey is WNKBLHPWJZOHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N2O6.H2/c1-5-8-11-14-17-25-30-40-51-43(48)34-26-19-18-21-28-37-47(39-33-36-46-45(49)50-4)38-29-22-20-27-35-44(52-41-31-23-15-12-9-6-2)53-42-32-24-16-13-10-7-3;/h44H,5-42H2,1-4H3,(H,46,49);1H.
What are the key properties of molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate?
molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate has a molecular weight of 757.24 g/mol, XLogP of 12.95, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate is sourced from PubChem (CID 178021790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).