N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide

C53H102N2O4 — CID 90908048

IUPACN,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide
SMILESCCCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(CCCCCC(CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C53H102N2O4/c1-7-13-15-17-25-34-42-48-50(58-48)44-36-27-21-19-23-30-38-46(52(56)54(9-3)10-4)40-32-29-33-41-47(53(57)55(11-5)12-6)39-31-24-20-22-28-37-45-51-49(59-51)43-35-26-18-16-14-8-2/h46-51H,7-45H2,1-6H3/t46?,47?,48-,49-,50-,51-/m0/s1
InChIKeyANDCDIBIRYWQBO-UESTUSNRSA-N
MW831.41 g/mol
LogP15.18
Rot. Bonds44

About N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide

N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide (PubChem CID 90908048) has the molecular formula C53H102N2O4 and a molecular weight of 831.41 g/mol. Its IUPAC name is N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide.

Molecular Properties

Compound NameN,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide
PubChem CID90908048
Molecular FormulaC53H102N2O4
Molecular Weight831.41 g/mol
Exact Mass830.78
IUPAC NameN,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide
SMILESCCCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(CCCCCC(CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C53H102N2O4/c1-7-13-15-17-25-34-42-48-50(58-48)44-36-27-21-19-23-30-38-46(52(56)54(9-3)10-4)40-32-29-33-41-47(53(57)55(11-5)12-6)39-31-24-20-22-28-37-45-51-49(59-51)43-35-26-18-16-14-8-2/h46-51H,7-45H2,1-6H3/t46?,47?,48-,49-,50-,51-/m0/s1
InChIKeyANDCDIBIRYWQBO-UESTUSNRSA-N
XLogP15.18
TPSA65.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.41
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide with MolForge

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Related Compounds

N,N-diethyl-2-octyldodecanamide
CID 54517458
N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
CID 91497210
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-heptyl-3-octyloxirane
CID 57269313
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
N,N-bis(hydroxymethyl)-2-propyloctadecanamide
CID 139887023
2-butyl-3-undecyloxirane
CID 88518775
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide?
The IUPAC name of N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide (CID 90908048) is N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide.
What is the SMILES notation for N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide?
The canonical SMILES for N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide is CCCCCCCC[C@@H]1O[C@H]1CCCCCCCCC(CCCCCC(CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC.
What is the InChIKey of N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide?
The InChIKey is ANDCDIBIRYWQBO-UESTUSNRSA-N. The full InChI is InChI=1S/C53H102N2O4/c1-7-13-15-17-25-34-42-48-50(58-48)44-36-27-21-19-23-30-38-46(52(56)54(9-3)10-4)40-32-29-33-41-47(53(57)55(11-5)12-6)39-31-24-20-22-28-37-45-51-49(59-51)43-35-26-18-16-14-8-2/h46-51H,7-45H2,1-6H3/t46?,47?,48-,49-,50-,51-/m0/s1.
What are the key properties of N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide?
N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide has a molecular weight of 831.41 g/mol, XLogP of 15.18, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide is sourced from PubChem (CID 90908048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).