(3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol

C14H23N3O — CID 89073918

IUPAC(3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol
SMILESC=C(/C=C\C(C)C(O)NC1C=C(N)C=CC1)NC
InChIInChI=1S/C14H23N3O/c1-10(7-8-11(2)16-3)14(18)17-13-6-4-5-12(15)9-13/h4-5,7-10,13-14,16-18H,2,6,15H2,1,3H3/b8-7-
InChIKeyFRSYJDMNAVZDKA-FPLPWBNLSA-N
MW249.36 g/mol
LogP0.99
Rot. Bonds6

About (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol

(3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol (PubChem CID 89073918) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol
PubChem CID89073918
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol
SMILESC=C(/C=C\C(C)C(O)NC1C=C(N)C=CC1)NC
InChIInChI=1S/C14H23N3O/c1-10(7-8-11(2)16-3)14(18)17-13-6-4-5-12(15)9-13/h4-5,7-10,13-14,16-18H,2,6,15H2,1,3H3/b8-7-
InChIKeyFRSYJDMNAVZDKA-FPLPWBNLSA-N
XLogP0.99
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol?
The IUPAC name of (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol (CID 89073918) is (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol.
What is the SMILES notation for (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol?
The canonical SMILES for (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol is C=C(/C=C\C(C)C(O)NC1C=C(N)C=CC1)NC.
What is the InChIKey of (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol?
The InChIKey is FRSYJDMNAVZDKA-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(7-8-11(2)16-3)14(18)17-13-6-4-5-12(15)9-13/h4-5,7-10,13-14,16-18H,2,6,15H2,1,3H3/b8-7-.
What are the key properties of (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol?
(3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol has a molecular weight of 249.36 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(3-aminocyclohexa-2,4-dien-1-yl)amino]-2-methyl-5-(methylamino)hexa-3,5-dien-1-ol is sourced from PubChem (CID 89073918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).