[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium

C19H27ClN7O2+ — CID 145477014

IUPAC[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium
SMILESCN(C)CCCn1c2nc(=O)n(CCCN(C)[NH3+])c(=O)c-2nc2ccc(Cl)cc21
InChIInChI=1S/C19H26ClN7O2/c1-24(2)8-4-10-26-15-12-13(20)6-7-14(15)22-16-17(26)23-19(29)27(18(16)28)11-5-9-25(3)21/h6-7,12H,4-5,8-11,21H2,1-3H3/p+1
InChIKeyMBFSMCACVYPXAP-UHFFFAOYSA-O
MW420.93 g/mol
LogP0.14
Rot. Bonds8

About [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium

[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium (PubChem CID 145477014) has the molecular formula C19H27ClN7O2+ and a molecular weight of 420.93 g/mol. Its IUPAC name is [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium.

Molecular Properties

Compound Name[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium
PubChem CID145477014
Molecular FormulaC19H27ClN7O2+
Molecular Weight420.93 g/mol
Exact Mass420.19
IUPAC Name[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium
SMILESCN(C)CCCn1c2nc(=O)n(CCCN(C)[NH3+])c(=O)c-2nc2ccc(Cl)cc21
InChIInChI=1S/C19H26ClN7O2/c1-24(2)8-4-10-26-15-12-13(20)6-7-14(15)22-16-17(26)23-19(29)27(18(16)28)11-5-9-25(3)21/h6-7,12H,4-5,8-11,21H2,1-3H3/p+1
InChIKeyMBFSMCACVYPXAP-UHFFFAOYSA-O
XLogP0.14
TPSA103.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium?
The IUPAC name of [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium (CID 145477014) is [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium.
What is the SMILES notation for [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium?
The canonical SMILES for [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium is CN(C)CCCn1c2nc(=O)n(CCCN(C)[NH3+])c(=O)c-2nc2ccc(Cl)cc21.
What is the InChIKey of [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium?
The InChIKey is MBFSMCACVYPXAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26ClN7O2/c1-24(2)8-4-10-26-15-12-13(20)6-7-14(15)22-16-17(26)23-19(29)27(18(16)28)11-5-9-25(3)21/h6-7,12H,4-5,8-11,21H2,1-3H3/p+1.
What are the key properties of [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium?
[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium has a molecular weight of 420.93 g/mol, XLogP of 0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium is sourced from PubChem (CID 145477014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).