[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium

C38H75N2O5+ — CID 10794609

IUPAC[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCC[N+](C)(C)C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O5/c1-6-8-10-12-14-16-18-20-22-27-33-44-37(42)31-30-35(39-36(41)29-25-24-26-32-40(3,4)5)38(43)45-34-28-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/p+1
InChIKeyQOJXGFIWGHBJCN-UHFFFAOYSA-O
MW640.03 g/mol
LogP9.45
Rot. Bonds33

About [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium

[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium (PubChem CID 10794609) has the molecular formula C38H75N2O5+ and a molecular weight of 640.03 g/mol. Its IUPAC name is [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
PubChem CID10794609
Molecular FormulaC38H75N2O5+
Molecular Weight640.03 g/mol
Exact Mass639.57
IUPAC Name[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
SMILESCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCC[N+](C)(C)C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O5/c1-6-8-10-12-14-16-18-20-22-27-33-44-37(42)31-30-35(39-36(41)29-25-24-26-32-40(3,4)5)38(43)45-34-28-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/p+1
InChIKeyQOJXGFIWGHBJCN-UHFFFAOYSA-O
XLogP9.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.03
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
CID 122232838
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893

Frequently Asked Questions

What is the IUPAC name of [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium?
The IUPAC name of [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium (CID 10794609) is [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium.
What is the SMILES notation for [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium?
The canonical SMILES for [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium is CCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCC[N+](C)(C)C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium?
The InChIKey is QOJXGFIWGHBJCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H74N2O5/c1-6-8-10-12-14-16-18-20-22-27-33-44-37(42)31-30-35(39-36(41)29-25-24-26-32-40(3,4)5)38(43)45-34-28-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/p+1.
What are the key properties of [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium?
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 640.03 g/mol, XLogP of 9.45, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 10794609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).