diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium

C27H35N4S+ — CID 149245737

IUPACdiethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium
SMILESCCCCCCCNc1cc2sc3cc(=[N+](CC)CC)ccc-3nc2c2ccc(C)nc12
InChIInChI=1S/C27H34N4S/c1-5-8-9-10-11-16-28-23-18-25-27(21-14-12-19(4)29-26(21)23)30-22-15-13-20(17-24(22)32-25)31(6-2)7-3/h12-15,17-18H,5-11,16H2,1-4H3/p+1
InChIKeyVYDCDIIUBVQUSI-UHFFFAOYSA-O
MW447.67 g/mol
LogP6.45
Rot. Bonds9

About diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium

diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium (PubChem CID 149245737) has the molecular formula C27H35N4S+ and a molecular weight of 447.67 g/mol. Its IUPAC name is diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium
PubChem CID149245737
Molecular FormulaC27H35N4S+
Molecular Weight447.67 g/mol
Exact Mass447.26
IUPAC Namediethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium
SMILESCCCCCCCNc1cc2sc3cc(=[N+](CC)CC)ccc-3nc2c2ccc(C)nc12
InChIInChI=1S/C27H34N4S/c1-5-8-9-10-11-16-28-23-18-25-27(21-14-12-19(4)29-26(21)23)30-22-15-13-20(17-24(22)32-25)31(6-2)7-3/h12-15,17-18H,5-11,16H2,1-4H3/p+1
InChIKeyVYDCDIIUBVQUSI-UHFFFAOYSA-O
XLogP6.45
TPSA40.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium?
The IUPAC name of diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium (CID 149245737) is diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium.
What is the SMILES notation for diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium?
The canonical SMILES for diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium is CCCCCCCNc1cc2sc3cc(=[N+](CC)CC)ccc-3nc2c2ccc(C)nc12.
What is the InChIKey of diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium?
The InChIKey is VYDCDIIUBVQUSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N4S/c1-5-8-9-10-11-16-28-23-18-25-27(21-14-12-19(4)29-26(21)23)30-22-15-13-20(17-24(22)32-25)31(6-2)7-3/h12-15,17-18H,5-11,16H2,1-4H3/p+1.
What are the key properties of diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium?
diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium has a molecular weight of 447.67 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[5-(heptylamino)-3-methylpyrido[3,2-a]phenothiazin-9-ylidene]azanium is sourced from PubChem (CID 149245737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).