N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide

C62H123N3O3 — CID 172581108

IUPACN-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide
SMILESCCCCCCCCCCCCN(CCCCCCCC)C(=O)CCCCCCCN(CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCCCCCC)C1CCC(O)CC1
InChIInChI=1S/C62H123N3O3/c1-5-9-13-17-21-23-25-27-35-45-57-64(55-43-33-19-15-11-7-3)61(67)47-39-31-29-37-41-53-63(59-49-51-60(66)52-50-59)54-42-38-30-32-40-48-62(68)65(56-44-34-20-16-12-8-4)58-46-36-28-26-24-22-18-14-10-6-2/h59-60,66H,5-58H2,1-4H3
InChIKeyMNNNCMUROJLGOU-UHFFFAOYSA-N
MW958.68 g/mol
LogP18.49
Rot. Bonds53

About N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide

N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide (PubChem CID 172581108) has the molecular formula C62H123N3O3 and a molecular weight of 958.68 g/mol. Its IUPAC name is N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide.

Molecular Properties

Compound NameN-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide
PubChem CID172581108
Molecular FormulaC62H123N3O3
Molecular Weight958.68 g/mol
Exact Mass957.96
IUPAC NameN-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide
SMILESCCCCCCCCCCCCN(CCCCCCCC)C(=O)CCCCCCCN(CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCCCCCC)C1CCC(O)CC1
InChIInChI=1S/C62H123N3O3/c1-5-9-13-17-21-23-25-27-35-45-57-64(55-43-33-19-15-11-7-3)61(67)47-39-31-29-37-41-53-63(59-49-51-60(66)52-50-59)54-42-38-30-32-40-48-62(68)65(56-44-34-20-16-12-8-4)58-46-36-28-26-24-22-18-14-10-6-2/h59-60,66H,5-58H2,1-4H3
InChIKeyMNNNCMUROJLGOU-UHFFFAOYSA-N
XLogP18.49
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.68
LogP ≤ 518.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-didecyl-8-[[8-(didecylamino)-8-oxooctyl]-(2-hydroxycyclobutyl)amino]octanamide
CID 172581305
N,N-didecyl-8-[[8-(didecylamino)-8-oxooctyl]-[(2R)-2-hydroxycyclobutyl]amino]octanamide
CID 172581321
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-di(undecyl)pentanamide
CID 532896
3-[cyclopropyl(dodecyl)amino]propanoic acid
CID 62065004
N,N-didecyl-8-[[8-(didecylamino)-8-oxooctyl]-[(3S,4S)-3-hydroxyoxan-4-yl]amino]octanamide
CID 172581204
N,N-didecyl-8-[[8-(didecylamino)-8-oxooctyl]-[(3S,4R)-3-hydroxyoxan-4-yl]amino]octanamide
CID 172581154

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide?
The IUPAC name of N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide (CID 172581108) is N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide.
What is the SMILES notation for N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide?
The canonical SMILES for N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide is CCCCCCCCCCCCN(CCCCCCCC)C(=O)CCCCCCCN(CCCCCCCC(=O)N(CCCCCCCC)CCCCCCCCCCCC)C1CCC(O)CC1.
What is the InChIKey of N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide?
The InChIKey is MNNNCMUROJLGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H123N3O3/c1-5-9-13-17-21-23-25-27-35-45-57-64(55-43-33-19-15-11-7-3)61(67)47-39-31-29-37-41-53-63(59-49-51-60(66)52-50-59)54-42-38-30-32-40-48-62(68)65(56-44-34-20-16-12-8-4)58-46-36-28-26-24-22-18-14-10-6-2/h59-60,66H,5-58H2,1-4H3.
What are the key properties of N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide?
N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide has a molecular weight of 958.68 g/mol, XLogP of 18.49, 53 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-8-[[8-[dodecyl(octyl)amino]-8-oxooctyl]-(4-hydroxycyclohexyl)amino]-N-octyloctanamide is sourced from PubChem (CID 172581108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).