N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride

C22H28ClN3O — CID 24882273

IUPACN,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C22H28N3O.ClH/c1-3-11-24(12-4-2)17-7-9-19-21(15-17)26-22-16-18(8-10-20(22)23-19)25-13-5-6-14-25;/h7-10,15-16H,3-6,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyBSTUDTNICMCFGR-UHFFFAOYSA-M
MW385.94 g/mol
LogP1.13
Rot. Bonds5

About N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride

N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride (PubChem CID 24882273) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride.

Molecular Properties

Compound NameN,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride
PubChem CID24882273
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC NameN,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride
SMILESCCCN(CCC)c1ccc2nc3ccc(=[N+]4CCCC4)cc-3oc2c1.[Cl-]
InChIInChI=1S/C22H28N3O.ClH/c1-3-11-24(12-4-2)17-7-9-19-21(15-17)26-22-16-18(8-10-20(22)23-19)25-13-5-6-14-25;/h7-10,15-16H,3-6,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyBSTUDTNICMCFGR-UHFFFAOYSA-M
XLogP1.13
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The IUPAC name of N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride (CID 24882273) is N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride.
What is the SMILES notation for N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The canonical SMILES for N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride is CCCN(CCC)c1ccc2nc3ccc(=[N+]4CCCC4)cc-3oc2c1.[Cl-].
What is the InChIKey of N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
The InChIKey is BSTUDTNICMCFGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N3O.ClH/c1-3-11-24(12-4-2)17-7-9-19-21(15-17)26-22-16-18(8-10-20(22)23-19)25-13-5-6-14-25;/h7-10,15-16H,3-6,11-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride?
N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride has a molecular weight of 385.94 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-7-pyrrolidin-1-ium-1-ylidenephenoxazin-3-amine chloride is sourced from PubChem (CID 24882273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).