4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid

C27H29N3O6S2 — CID 98051674

IUPAC4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
SMILESCN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
InChIInChI=1S/C27H29N3O6S2/c1-30(2)21-5-3-18(4-6-21)26(19-9-11-27(16-28,17-29)12-10-19)25-15-23(38(34,35)36)14-20-13-22(37(31,32)33)7-8-24(20)25/h3-15H,16-17,28-29H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyNCKPAMDZGLGCEP-UHFFFAOYSA-N
MW555.68 g/mol
LogP3.23
Rot. Bonds7

About 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid

4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid (PubChem CID 98051674) has the molecular formula C27H29N3O6S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
PubChem CID98051674
Molecular FormulaC27H29N3O6S2
Molecular Weight555.68 g/mol
Exact Mass555.15
IUPAC Name4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
SMILESCN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
InChIInChI=1S/C27H29N3O6S2/c1-30(2)21-5-3-18(4-6-21)26(19-9-11-27(16-28,17-29)12-10-19)25-15-23(38(34,35)36)14-20-13-22(37(31,32)33)7-8-24(20)25/h3-15H,16-17,28-29H2,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyNCKPAMDZGLGCEP-UHFFFAOYSA-N
XLogP3.23
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
CID 90472468
4-[[4,4-bis(azaniumylmethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 90470566
CID 131852304
CID 131852304
[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
CID 90471744
2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium
CID 170846835
[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
CID 56842951
[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate
CID 90474785
CID 87126465
CID 87126465
2-hydroxy-5-[(5-hydroxy-7-sulfonaphthalen-2-yl)-methylsulfamoyl]benzoic acid
CID 102601252
bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
CID 57358819
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
CID 144520469

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid (CID 98051674) is 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid is CN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1.
What is the InChIKey of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid?
The InChIKey is NCKPAMDZGLGCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S2/c1-30(2)21-5-3-18(4-6-21)26(19-9-11-27(16-28,17-29)12-10-19)25-15-23(38(34,35)36)14-20-13-22(37(31,32)33)7-8-24(20)25/h3-15H,16-17,28-29H2,1-2H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid?
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid has a molecular weight of 555.68 g/mol, XLogP of 3.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 98051674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).