3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride

C30H31ClN4O7 — CID 78319110

IUPAC3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H30N4O7.ClH/c31-30(32)33-23-9-7-19(8-10-23)29(40)41-24-11-12-25-20(14-24)4-2-5-21(25)15-26(35)34(17-27(36)37)16-18-3-1-6-22(13-18)28(38)39;/h1,3,6-14,21H,2,4-5,15-17H2,(H,36,37)(H,38,39)(H4,31,32,33);1H
InChIKeyQQYCFVCKCCYJRS-UHFFFAOYSA-N
MW595.05 g/mol
LogP3.85
Rot. Bonds10

About 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride

3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 78319110) has the molecular formula C30H31ClN4O7 and a molecular weight of 595.05 g/mol. Its IUPAC name is 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID78319110
Molecular FormulaC30H31ClN4O7
Molecular Weight595.05 g/mol
Exact Mass594.19
IUPAC Name3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H30N4O7.ClH/c31-30(32)33-23-9-7-19(8-10-23)29(40)41-24-11-12-25-20(14-24)4-2-5-21(25)15-26(35)34(17-27(36)37)16-18-3-1-6-22(13-18)28(38)39;/h1,3,6-14,21H,2,4-5,15-17H2,(H,36,37)(H,38,39)(H4,31,32,33);1H
InChIKeyQQYCFVCKCCYJRS-UHFFFAOYSA-N
XLogP3.85
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.05
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

CID 71516564
CID 71516564
CID 71516566
CID 71516566
CID 71516567
CID 71516567
CID 71516595
CID 71516595
CID 71516596
CID 71516596
CID 71516622
CID 71516622
CID 71516623
CID 71516623
CID 89451874
CID 89451874
CID 90291236
CID 90291236
CID 117787621
CID 117787621
CID 117787631
CID 117787631
CID 117787637
CID 117787637

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride (CID 78319110) is 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride is Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is QQYCFVCKCCYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7.ClH/c31-30(32)33-23-9-7-19(8-10-23)29(40)41-24-11-12-25-20(14-24)4-2-5-21(25)15-26(35)34(17-27(36)37)16-18-3-1-6-22(13-18)28(38)39;/h1,3,6-14,21H,2,4-5,15-17H2,(H,36,37)(H,38,39)(H4,31,32,33);1H.
What are the key properties of 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride?
3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 595.05 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 78319110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).