1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C27H40N12O6 — CID 176518841

IUPAC1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.[H]/N=C(\N)N/N=C/C(C)=N/N=C(N)N
InChIInChI=1S/C22H28N4O6.C5H12N8/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;1-3(11-13-5(8)9)2-10-12-4(6)7/h1-4,23-30H,5-12H2;2H,1H3,(H4,6,7,12)(H4,8,9,13)/b;10-2+,11-3+
InChIKeyRJCIOKFCZLOFCX-CWPRPSLWSA-N
MW628.70 g/mol
LogP-2.03
Rot. Bonds15

About 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 176518841) has the molecular formula C27H40N12O6 and a molecular weight of 628.70 g/mol. Its IUPAC name is 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID176518841
Molecular FormulaC27H40N12O6
Molecular Weight628.70 g/mol
Exact Mass628.32
IUPAC Name1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.[H]/N=C(\N)N/N=C/C(C)=N/N=C(N)N
InChIInChI=1S/C22H28N4O6.C5H12N8/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;1-3(11-13-5(8)9)2-10-12-4(6)7/h1-4,23-30H,5-12H2;2H,1H3,(H4,6,7,12)(H4,8,9,13)/b;10-2+,11-3+
InChIKeyRJCIOKFCZLOFCX-CWPRPSLWSA-N
XLogP-2.03
TPSA314.20 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 5-2.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 176518841) is 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.[H]/N=C(\N)N/N=C/C(C)=N/N=C(N)N.
What is the InChIKey of 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is RJCIOKFCZLOFCX-CWPRPSLWSA-N. The full InChI is InChI=1S/C22H28N4O6.C5H12N8/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;1-3(11-13-5(8)9)2-10-12-4(6)7/h1-4,23-30H,5-12H2;2H,1H3,(H4,6,7,12)(H4,8,9,13)/b;10-2+,11-3+.
What are the key properties of 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 628.70 g/mol, XLogP of -2.03, 15 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E)-2-(diaminomethylidenehydrazinylidene)propylidene]amino]guanidine;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 176518841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).