10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride

C19H26ClN5O4 — CID 90673595

IUPAC10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride
SMILESCCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1C.Cl
InChIInChI=1S/C19H25N5O4.ClH/c1-3-13-11-14-15(10-12(13)2)24(5-4-23(6-8-25)7-9-26)17-16(20-14)18(27)22-19(28)21-17;/h10-11,25-26H,3-9H2,1-2H3,(H,22,27,28);1H
InChIKeyNTGHNDDRZNSRQS-UHFFFAOYSA-N
MW423.90 g/mol
LogP0.16
Rot. Bonds8

About 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride

10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride (PubChem CID 90673595) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride
PubChem CID90673595
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Name10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride
SMILESCCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1C.Cl
InChIInChI=1S/C19H25N5O4.ClH/c1-3-13-11-14-15(10-12(13)2)24(5-4-23(6-8-25)7-9-26)17-16(20-14)18(27)22-19(28)21-17;/h10-11,25-26H,3-9H2,1-2H3,(H,22,27,28);1H
InChIKeyNTGHNDDRZNSRQS-UHFFFAOYSA-N
XLogP0.16
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride?
The IUPAC name of 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride (CID 90673595) is 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride.
What is the SMILES notation for 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride?
The canonical SMILES for 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride is CCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1C.Cl.
What is the InChIKey of 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride?
The InChIKey is NTGHNDDRZNSRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4.ClH/c1-3-13-11-14-15(10-12(13)2)24(5-4-23(6-8-25)7-9-26)17-16(20-14)18(27)22-19(28)21-17;/h10-11,25-26H,3-9H2,1-2H3,(H,22,27,28);1H.
What are the key properties of 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride?
10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride has a molecular weight of 423.90 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[bis(2-hydroxyethyl)amino]ethyl]-7-ethyl-8-methylbenzo[g]pteridine-2,4-dione;hydrochloride is sourced from PubChem (CID 90673595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).