[2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium

C14H29N8O2+ — CID 146353639

IUPAC[2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium
SMILESCn1nnc(CNC(=O)[C@H](CCCCN)NC(=O)C[N+](C)(C)C)n1
InChIInChI=1S/C14H28N8O2/c1-21-19-12(18-20-21)9-16-14(24)11(7-5-6-8-15)17-13(23)10-22(2,3)4/h11H,5-10,15H2,1-4H3,(H-,16,17,23,24)/p+1/t11-/m0/s1
InChIKeyHAIHEMWLUFUCGO-NSHDSACASA-O
MW341.44 g/mol
LogP-1.85
Rot. Bonds10

About [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium

[2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium (PubChem CID 146353639) has the molecular formula C14H29N8O2+ and a molecular weight of 341.44 g/mol. Its IUPAC name is [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium
PubChem CID146353639
Molecular FormulaC14H29N8O2+
Molecular Weight341.44 g/mol
Exact Mass341.24
IUPAC Name[2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium
SMILESCn1nnc(CNC(=O)[C@H](CCCCN)NC(=O)C[N+](C)(C)C)n1
InChIInChI=1S/C14H28N8O2/c1-21-19-12(18-20-21)9-16-14(24)11(7-5-6-8-15)17-13(23)10-22(2,3)4/h11H,5-10,15H2,1-4H3,(H-,16,17,23,24)/p+1/t11-/m0/s1
InChIKeyHAIHEMWLUFUCGO-NSHDSACASA-O
XLogP-1.85
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium (CID 146353639) is [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium is Cn1nnc(CNC(=O)[C@H](CCCCN)NC(=O)C[N+](C)(C)C)n1.
What is the InChIKey of [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
The InChIKey is HAIHEMWLUFUCGO-NSHDSACASA-O. The full InChI is InChI=1S/C14H28N8O2/c1-21-19-12(18-20-21)9-16-14(24)11(7-5-6-8-15)17-13(23)10-22(2,3)4/h11H,5-10,15H2,1-4H3,(H-,16,17,23,24)/p+1/t11-/m0/s1.
What are the key properties of [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium?
[2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium has a molecular weight of 341.44 g/mol, XLogP of -1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-6-amino-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 146353639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).