trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium

C22H44N3O2+ — CID 91435066

IUPACtrimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCC[N+](C)(C)C)C(C)C
InChIInChI=1S/C22H43N3O2/c1-7-8-9-10-11-12-13-14-16-20(26)24-21(19(2)3)22(27)23-17-15-18-25(4,5)6/h7,19,21H,1,8-18H2,2-6H3,(H-,23,24,26,27)/p+1/t21-/m0/s1
InChIKeyPAKTZCMHMKCZJN-NRFANRHFSA-O
MW382.61 g/mol
LogP3.65
Rot. Bonds16

About trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium

trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium (PubChem CID 91435066) has the molecular formula C22H44N3O2+ and a molecular weight of 382.61 g/mol. Its IUPAC name is trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium
PubChem CID91435066
Molecular FormulaC22H44N3O2+
Molecular Weight382.61 g/mol
Exact Mass382.34
IUPAC Nametrimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCC[N+](C)(C)C)C(C)C
InChIInChI=1S/C22H43N3O2/c1-7-8-9-10-11-12-13-14-16-20(26)24-21(19(2)3)22(27)23-17-15-18-25(4,5)6/h7,19,21H,1,8-18H2,2-6H3,(H-,23,24,26,27)/p+1/t21-/m0/s1
InChIKeyPAKTZCMHMKCZJN-NRFANRHFSA-O
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium?
The IUPAC name of trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium (CID 91435066) is trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium?
The canonical SMILES for trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium is C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCC[N+](C)(C)C)C(C)C.
What is the InChIKey of trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium?
The InChIKey is PAKTZCMHMKCZJN-NRFANRHFSA-O. The full InChI is InChI=1S/C22H43N3O2/c1-7-8-9-10-11-12-13-14-16-20(26)24-21(19(2)3)22(27)23-17-15-18-25(4,5)6/h7,19,21H,1,8-18H2,2-6H3,(H-,23,24,26,27)/p+1/t21-/m0/s1.
What are the key properties of trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium?
trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium has a molecular weight of 382.61 g/mol, XLogP of 3.65, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium is sourced from PubChem (CID 91435066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).