4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

C39H39N5O7 — CID 135922971

IUPAC4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.C16H23N5O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b;20-11-
InChIKeyBNGHXWDDIINAPL-OIFMEQSASA-N
MW689.77 g/mol
LogP7.00
Rot. Bonds11

About 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 135922971) has the molecular formula C39H39N5O7 and a molecular weight of 689.77 g/mol. Its IUPAC name is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID135922971
Molecular FormulaC39H39N5O7
Molecular Weight689.77 g/mol
Exact Mass689.28
IUPAC Name4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C23H16O6.C16H23N5O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b;20-11-
InChIKeyBNGHXWDDIINAPL-OIFMEQSASA-N
XLogP7.00
TPSA202.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 57.00
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 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (CID 135922971) is 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is CCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is BNGHXWDDIINAPL-OIFMEQSASA-N. The full InChI is InChI=1S/C23H16O6.C16H23N5O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b;20-11-.
What are the key properties of 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 689.77 g/mol, XLogP of 7.00, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 135922971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).