1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid

C32H61N5O3S — CID 176537474

IUPAC1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)c(CCCCCCCC)c1CCCCCCCC.[H]/N=C(\N)N/C(N)=N/[H]
InChIInChI=1S/C30H54O3S.C2H7N5/c1-4-7-10-13-16-19-22-27-25-26-30(34(31,32)33)29(24-21-18-15-12-9-6-3)28(27)23-20-17-14-11-8-5-2;3-1(4)7-2(5)6/h25-26H,4-24H2,1-3H3,(H,31,32,33);(H7,3,4,5,6,7)
InChIKeyXSBVYQPHBBHTEZ-UHFFFAOYSA-N
MW595.94 g/mol
LogP8.01
Rot. Bonds22

About 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid

1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid (PubChem CID 176537474) has the molecular formula C32H61N5O3S and a molecular weight of 595.94 g/mol. Its IUPAC name is 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid.

Molecular Properties

Compound Name1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid
PubChem CID176537474
Molecular FormulaC32H61N5O3S
Molecular Weight595.94 g/mol
Exact Mass595.45
IUPAC Name1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)c(CCCCCCCC)c1CCCCCCCC.[H]/N=C(\N)N/C(N)=N/[H]
InChIInChI=1S/C30H54O3S.C2H7N5/c1-4-7-10-13-16-19-22-27-25-26-30(34(31,32)33)29(24-21-18-15-12-9-6-3)28(27)23-20-17-14-11-8-5-2;3-1(4)7-2(5)6/h25-26H,4-24H2,1-3H3,(H,31,32,33);(H7,3,4,5,6,7)
InChIKeyXSBVYQPHBBHTEZ-UHFFFAOYSA-N
XLogP8.01
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.94
LogP ≤ 58.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid?
The IUPAC name of 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid (CID 176537474) is 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid.
What is the SMILES notation for 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid?
The canonical SMILES for 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid is CCCCCCCCc1ccc(S(=O)(=O)O)c(CCCCCCCC)c1CCCCCCCC.[H]/N=C(\N)N/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid?
The InChIKey is XSBVYQPHBBHTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O3S.C2H7N5/c1-4-7-10-13-16-19-22-27-25-26-30(34(31,32)33)29(24-21-18-15-12-9-6-3)28(27)23-20-17-14-11-8-5-2;3-1(4)7-2(5)6/h25-26H,4-24H2,1-3H3,(H,31,32,33);(H7,3,4,5,6,7).
What are the key properties of 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid?
1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid has a molecular weight of 595.94 g/mol, XLogP of 8.01, 22 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoylguanidine;2,3,4-trioctylbenzenesulfonic acid is sourced from PubChem (CID 176537474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).