carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium

C25H49N2O3+ — CID 145481720

IUPACcarboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium
SMILESCC(C)(C)CC(C)(C)/C=C\C(C)(C)CC(C)(C)C(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C25H48N2O3/c1-22(2,3)18-23(4,5)13-14-24(6,7)19-25(8,9)21(30)26-15-12-16-27(10,11)17-20(28)29/h13-14H,12,15-19H2,1-11H3,(H-,26,28,29,30)/p+1/b14-13-
InChIKeySFNHXRCQGNZIDO-YPKPFQOOSA-O
MW425.68 g/mol
LogP5.11
Rot. Bonds12

About carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium

carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium (PubChem CID 145481720) has the molecular formula C25H49N2O3+ and a molecular weight of 425.68 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium
PubChem CID145481720
Molecular FormulaC25H49N2O3+
Molecular Weight425.68 g/mol
Exact Mass425.37
IUPAC Namecarboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium
SMILESCC(C)(C)CC(C)(C)/C=C\C(C)(C)CC(C)(C)C(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C25H48N2O3/c1-22(2,3)18-23(4,5)13-14-24(6,7)19-25(8,9)21(30)26-15-12-16-27(10,11)17-20(28)29/h13-14H,12,15-19H2,1-11H3,(H-,26,28,29,30)/p+1/b14-13-
InChIKeySFNHXRCQGNZIDO-YPKPFQOOSA-O
XLogP5.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium with MolForge

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Related Compounds

N-Arachidonoyl glycine
CID 5283389
N-icosa-5,8,11,14-tetraenoylglycine
CID 4345
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]acetic acid
CID 11559087
2-(Icosa-5,8,11,14,17-pentaenoylamino)acetic acid
CID 73035929
2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]acetic acid
CID 11631845
Carboxymethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium
CID 90699
Arachidonoyl Glycine-d8
CID 5353806
N-(Carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecen-1-yl]amino]-1-propanaminium
CID 6912885
carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium
CID 76962056
2-(Octadeca-6,9,12-trienoylamino)acetic acid
CID 73006864
carboxymethyl-[3-[[(E)-dodec-9-enoyl]amino]propyl]-dimethylazanium
CID 87663850
2-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]acetic acid
CID 88562069

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium (CID 145481720) is carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium is CC(C)(C)CC(C)(C)/C=C\C(C)(C)CC(C)(C)C(=O)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium?
The InChIKey is SFNHXRCQGNZIDO-YPKPFQOOSA-O. The full InChI is InChI=1S/C25H48N2O3/c1-22(2,3)18-23(4,5)13-14-24(6,7)19-25(8,9)21(30)26-15-12-16-27(10,11)17-20(28)29/h13-14H,12,15-19H2,1-11H3,(H-,26,28,29,30)/p+1/b14-13-.
What are the key properties of carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium?
carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium has a molecular weight of 425.68 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium is sourced from PubChem (CID 145481720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).