sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride

C16H32N3NaO3 — CID 174417342

IUPACsodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
SMILES[H-].[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H31N3O3.Na.H/c1-3-4-5-6-7-8-9-10-11-12-14(20)22-15(21)13-19(2)16(17)18;;/h3-13H2,1-2H3,(H3,17,18);;/q;+1;-1
InChIKeySRECOLDTRLMGNS-UHFFFAOYSA-N
MW337.44 g/mol
LogP-0.08
Rot. Bonds12

About sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride

sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride (PubChem CID 174417342) has the molecular formula C16H32N3NaO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride.

Molecular Properties

Compound Namesodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
PubChem CID174417342
Molecular FormulaC16H32N3NaO3
Molecular Weight337.44 g/mol
Exact Mass337.23
IUPAC Namesodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
SMILES[H-].[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H31N3O3.Na.H/c1-3-4-5-6-7-8-9-10-11-12-14(20)22-15(21)13-19(2)16(17)18;;/h3-13H2,1-2H3,(H3,17,18);;/q;+1;-1
InChIKeySRECOLDTRLMGNS-UHFFFAOYSA-N
XLogP-0.08
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
CID 87580175
[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
CID 164778851
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate
CID 175411971
[carbamimidoyl(methyl)amino] octadecanoate
CID 141088289
sodium;hydride;octanoyl octadecanoate
CID 173299765
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209

Frequently Asked Questions

What is the IUPAC name of sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride?
The IUPAC name of sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride (CID 174417342) is sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride.
What is the SMILES notation for sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride?
The canonical SMILES for sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride is [H-].[H]/N=C(\N)N(C)CC(=O)OC(=O)CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride?
The InChIKey is SRECOLDTRLMGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.Na.H/c1-3-4-5-6-7-8-9-10-11-12-14(20)22-15(21)13-19(2)16(17)18;;/h3-13H2,1-2H3,(H3,17,18);;/q;+1;-1.
What are the key properties of sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride?
sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride has a molecular weight of 337.44 g/mol, XLogP of -0.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride is sourced from PubChem (CID 174417342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).