sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate

C16H32N3NaO7S — CID 175411971

IUPACsodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)[O-].[H]/N=C(\N)N(C)CC(=O)O.[Na+]
InChIInChI=1S/C12H24O5S.C4H9N3O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;1-7(4(5)6)2-3(8)9;/h2-11H2,1H3,(H,14,15,16);2H2,1H3,(H3,5,6)(H,8,9);/q;;+1/p-1
InChIKeyKUSKHZBZOKCBEJ-UHFFFAOYSA-M
MW433.50 g/mol
LogP-1.19
Rot. Bonds13

About sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate

sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate (PubChem CID 175411971) has the molecular formula C16H32N3NaO7S and a molecular weight of 433.50 g/mol. Its IUPAC name is sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate.

Molecular Properties

Compound Namesodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate
PubChem CID175411971
Molecular FormulaC16H32N3NaO7S
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namesodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)[O-].[H]/N=C(\N)N(C)CC(=O)O.[Na+]
InChIInChI=1S/C12H24O5S.C4H9N3O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;1-7(4(5)6)2-3(8)9;/h2-11H2,1H3,(H,14,15,16);2H2,1H3,(H3,5,6)(H,8,9);/q;;+1/p-1
InChIKeyKUSKHZBZOKCBEJ-UHFFFAOYSA-M
XLogP-1.19
TPSA173.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
CID 174417342
sodium;decanoyl sulfate;ethoxyethane
CID 155316659
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
CID 87580175
[2-[2-[carbamimidoyl(methyl)amino]acetyl]oxy-3-dodecanoyloxypropyl] dodecanoate
CID 164778851
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
sodium hexadec-9-enoyl sulfate
CID 173151539
[carbamimidoyl(methyl)amino] octadecanoate
CID 141088289
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
CID 23721155
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067

Frequently Asked Questions

What is the IUPAC name of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate?
The IUPAC name of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate (CID 175411971) is sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate.
What is the SMILES notation for sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate?
The canonical SMILES for sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate is CCCCCCCCCCCC(=O)OS(=O)(=O)[O-].[H]/N=C(\N)N(C)CC(=O)O.[Na+].
What is the InChIKey of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate?
The InChIKey is KUSKHZBZOKCBEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O5S.C4H9N3O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;1-7(4(5)6)2-3(8)9;/h2-11H2,1H3,(H,14,15,16);2H2,1H3,(H3,5,6)(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate?
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate has a molecular weight of 433.50 g/mol, XLogP of -1.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[carbamimidoyl(methyl)amino]acetic acid;dodecanoyl sulfate is sourced from PubChem (CID 175411971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).