4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid

C17H24N2O4 — CID 144899108

IUPAC4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid
SMILESC/N=C(\C)NCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-12(18-2)19-10-6-4-3-5-7-13-8-9-14(16(20)21)15(11-13)17(22)23/h8-9,11H,3-7,10H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyIMJDCCVRVMZLQA-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.82
Rot. Bonds9

About 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid

4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid (PubChem CID 144899108) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid.

Molecular Properties

Compound Name4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid
PubChem CID144899108
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid
SMILESC/N=C(\C)NCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-12(18-2)19-10-6-4-3-5-7-13-8-9-14(16(20)21)15(11-13)17(22)23/h8-9,11H,3-7,10H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyIMJDCCVRVMZLQA-UHFFFAOYSA-N
XLogP2.82
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid?
The IUPAC name of 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid (CID 144899108) is 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid.
What is the SMILES notation for 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid?
The canonical SMILES for 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid is C/N=C(\C)NCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid?
The InChIKey is IMJDCCVRVMZLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(18-2)19-10-6-4-3-5-7-13-8-9-14(16(20)21)15(11-13)17(22)23/h8-9,11H,3-7,10H2,1-2H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid?
4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid has a molecular weight of 320.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid is sourced from PubChem (CID 144899108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).