2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate

C22H33N5O9 — CID 135922973

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H23N5O.C6H8O7.H2O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/b20-11-;;
InChIKeyXULFFIHXVAZKGE-ARFXNZMASA-N
MW511.53 g/mol
LogP0.53
Rot. Bonds12

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate (PubChem CID 135922973) has the molecular formula C22H33N5O9 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
PubChem CID135922973
Molecular FormulaC22H33N5O9
Molecular Weight511.53 g/mol
Exact Mass511.23
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H23N5O.C6H8O7.H2O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/b20-11-;;
InChIKeyXULFFIHXVAZKGE-ARFXNZMASA-N
XLogP0.53
TPSA251.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 50.53
H-Bond Donors ≤ 57
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate (CID 135922973) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate is CCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate?
The InChIKey is XULFFIHXVAZKGE-ARFXNZMASA-N. The full InChI is InChI=1S/C16H23N5O.C6H8O7.H2O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/b20-11-;;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate has a molecular weight of 511.53 g/mol, XLogP of 0.53, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate is sourced from PubChem (CID 135922973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).