(1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one

C19H28N4O — CID 118487213

IUPAC(1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one
SMILESNC/C=C(\NC1C=CC=CC1)C(N)C(=O)/C=C\NC1C=CCCC1
InChIInChI=1S/C19H28N4O/c20-13-11-17(23-16-9-5-2-6-10-16)19(21)18(24)12-14-22-15-7-3-1-4-8-15/h2-3,5-7,9,11-12,14-16,19,22-23H,1,4,8,10,13,20-21H2/b14-12-,17-11-
InChIKeyHFKSCPHXVAIYKZ-JEVNUMMASA-N
MW328.46 g/mol
LogP1.41
Rot. Bonds8

About (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one

(1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one (PubChem CID 118487213) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one.

Molecular Properties

Compound Name(1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one
PubChem CID118487213
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one
SMILESNC/C=C(\NC1C=CC=CC1)C(N)C(=O)/C=C\NC1C=CCCC1
InChIInChI=1S/C19H28N4O/c20-13-11-17(23-16-9-5-2-6-10-16)19(21)18(24)12-14-22-15-7-3-1-4-8-15/h2-3,5-7,9,11-12,14-16,19,22-23H,1,4,8,10,13,20-21H2/b14-12-,17-11-
InChIKeyHFKSCPHXVAIYKZ-JEVNUMMASA-N
XLogP1.41
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one?
The IUPAC name of (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one (CID 118487213) is (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one.
What is the SMILES notation for (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one?
The canonical SMILES for (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one is NC/C=C(\NC1C=CC=CC1)C(N)C(=O)/C=C\NC1C=CCCC1.
What is the InChIKey of (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one?
The InChIKey is HFKSCPHXVAIYKZ-JEVNUMMASA-N. The full InChI is InChI=1S/C19H28N4O/c20-13-11-17(23-16-9-5-2-6-10-16)19(21)18(24)12-14-22-15-7-3-1-4-8-15/h2-3,5-7,9,11-12,14-16,19,22-23H,1,4,8,10,13,20-21H2/b14-12-,17-11-.
What are the key properties of (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one?
(1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one has a molecular weight of 328.46 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-4,7-diamino-5-(cyclohexa-2,4-dien-1-ylamino)-1-(cyclohex-2-en-1-ylamino)hepta-1,5-dien-3-one is sourced from PubChem (CID 118487213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).