2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium

C27H37N4O6S2+ — CID 170846835

IUPAC2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium
SMILESCCN(CC)c1ccc(C(=C2C=CC(CC[NH3+])(C(N)CN)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C27H36N4O6S2/c1-3-31(4-2)21-7-5-19(6-8-21)26(20-11-13-27(14-12-20,15-16-28)25(30)18-29)23-10-9-22(38(32,33)34)17-24(23)39(35,36)37/h5-14,17,25H,3-4,15-16,18,28-30H2,1-2H3,(H,32,33,34)(H,35,36,37)/p+1/b26-20-
InChIKeyXGTFVUZGZBLOBE-QOMWVZHYSA-O
MW577.75 g/mol
LogP1.86
Rot. Bonds11

About 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium

2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium (PubChem CID 170846835) has the molecular formula C27H37N4O6S2+ and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium.

Molecular Properties

Compound Name2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium
PubChem CID170846835
Molecular FormulaC27H37N4O6S2+
Molecular Weight577.75 g/mol
Exact Mass577.21
IUPAC Name2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium
SMILESCCN(CC)c1ccc(C(=C2C=CC(CC[NH3+])(C(N)CN)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C27H36N4O6S2/c1-3-31(4-2)21-7-5-19(6-8-21)26(20-11-13-27(14-12-20,15-16-28)25(30)18-29)23-10-9-22(38(32,33)34)17-24(23)39(35,36)37/h5-14,17,25H,3-4,15-16,18,28-30H2,1-2H3,(H,32,33,34)(H,35,36,37)/p+1/b26-20-
InChIKeyXGTFVUZGZBLOBE-QOMWVZHYSA-O
XLogP1.86
TPSA191.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 51.86
H-Bond Donors ≤ 55
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

2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 175844711
CID 131852742
CID 131852742
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
CID 98051674
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
CID 131875715
CID 131875715
sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
CID 20652641
(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58892737
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133
tetrasodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
CID 159471107
[4-[[4-(diethylamino)-2-methylphenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-methylphenyl)methyl]azanium
CID 58253051

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium?
The IUPAC name of 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium (CID 170846835) is 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium.
What is the SMILES notation for 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium?
The canonical SMILES for 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium is CCN(CC)c1ccc(C(=C2C=CC(CC[NH3+])(C(N)CN)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium?
The InChIKey is XGTFVUZGZBLOBE-QOMWVZHYSA-O. The full InChI is InChI=1S/C27H36N4O6S2/c1-3-31(4-2)21-7-5-19(6-8-21)26(20-11-13-27(14-12-20,15-16-28)25(30)18-29)23-10-9-22(38(32,33)34)17-24(23)39(35,36)37/h5-14,17,25H,3-4,15-16,18,28-30H2,1-2H3,(H,32,33,34)(H,35,36,37)/p+1/b26-20-.
What are the key properties of 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium?
2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium has a molecular weight of 577.75 g/mol, XLogP of 1.86, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-diaminoethyl)-4-[[4-(diethylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-yl]ethylazanium is sourced from PubChem (CID 170846835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).