bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride

C61H55ClN6O8 — CID 173153097

IUPACbis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride
SMILESCl.O.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIInChI=1S/C23H16O6.2C19H17N3.ClH.2H2O/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;2*20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-12,20H,21-22H2;1H;2*1H2
InChIKeyNDPHUZZUZCUOHQ-UHFFFAOYSA-N
MW1035.60 g/mol
LogP10.76
Rot. Bonds8

About bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride

bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride (PubChem CID 173153097) has the molecular formula C61H55ClN6O8 and a molecular weight of 1035.60 g/mol. Its IUPAC name is bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride.

Molecular Properties

Compound Namebis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride
PubChem CID173153097
Molecular FormulaC61H55ClN6O8
Molecular Weight1035.60 g/mol
Exact Mass1034.38
IUPAC Namebis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride
SMILESCl.O.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIInChI=1S/C23H16O6.2C19H17N3.ClH.2H2O/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;2*20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-12,20H,21-22H2;1H;2*1H2
InChIKeyNDPHUZZUZCUOHQ-UHFFFAOYSA-N
XLogP10.76
TPSA329.84 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.60
LogP ≤ 510.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride?
The IUPAC name of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride (CID 173153097) is bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride.
What is the SMILES notation for bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride?
The canonical SMILES for bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride is Cl.O.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.[H]N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1.
What is the InChIKey of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride?
The InChIKey is NDPHUZZUZCUOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.2C19H17N3.ClH.2H2O/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;2*20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-12,20H,21-22H2;1H;2*1H2.
What are the key properties of bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride?
bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride has a molecular weight of 1035.60 g/mol, XLogP of 10.76, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;dihydrate;hydrochloride is sourced from PubChem (CID 173153097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).