3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium

C21H23ClN4+2 — CID 24848196

IUPAC3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium
SMILESClCC[NH2+]CCCNc1c2ccccc2nc2c1ccc1ccc[nH+]c12
InChIInChI=1S/C21H21ClN4/c22-10-14-23-11-4-13-25-20-16-6-1-2-7-18(16)26-21-17(20)9-8-15-5-3-12-24-19(15)21/h1-3,5-9,12,23H,4,10-11,13-14H2,(H,25,26)/p+2
InChIKeyKBTBMHFTRXRADZ-UHFFFAOYSA-P
MW366.90 g/mol
LogP2.96
Rot. Bonds7

About 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium

3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium (PubChem CID 24848196) has the molecular formula C21H23ClN4+2 and a molecular weight of 366.90 g/mol. Its IUPAC name is 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium.

Molecular Properties

Compound Name3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium
PubChem CID24848196
Molecular FormulaC21H23ClN4+2
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium
SMILESClCC[NH2+]CCCNc1c2ccccc2nc2c1ccc1ccc[nH+]c12
InChIInChI=1S/C21H21ClN4/c22-10-14-23-11-4-13-25-20-16-6-1-2-7-18(16)26-21-17(20)9-8-15-5-3-12-24-19(15)21/h1-3,5-9,12,23H,4,10-11,13-14H2,(H,25,26)/p+2
InChIKeyKBTBMHFTRXRADZ-UHFFFAOYSA-P
XLogP2.96
TPSA55.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N,N'-bis(3-methoxyacridin-9-yl)butane-1,4-diamine;hydrochloride
CID 54598620
4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 71653557
N,N'-bis(4-propoxyacridin-9-yl)butane-1,4-diamine
CID 21198496
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
N'-acridin-9-yl-N-(5-acridin-9-ylpentyl)propane-1,3-diamine
CID 58572013
7-(3-benzo[c]acridin-7-ylpropyl)benzo[c]acridine
CID 135144346
N,N'-bis(2-methylacridin-9-yl)hexane-1,6-diamine
CID 162643745
1-[(acridin-9-ylamino)methyl]naphthalen-2-ol
CID 52939432
N-hydroxy-9-[3-[[1-[hydroxy(oxido)azaniumyl]acridin-9-yl]amino]propylamino]acridin-1-amine oxide
CID 21143774

Frequently Asked Questions

What is the IUPAC name of 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium?
The IUPAC name of 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium (CID 24848196) is 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium.
What is the SMILES notation for 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium?
The canonical SMILES for 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium is ClCC[NH2+]CCCNc1c2ccccc2nc2c1ccc1ccc[nH+]c12.
What is the InChIKey of 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium?
The InChIKey is KBTBMHFTRXRADZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H21ClN4/c22-10-14-23-11-4-13-25-20-16-6-1-2-7-18(16)26-21-17(20)9-8-15-5-3-12-24-19(15)21/h1-3,5-9,12,23H,4,10-11,13-14H2,(H,25,26)/p+2.
What are the key properties of 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium?
3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium has a molecular weight of 366.90 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzo[b][1,10]phenanthrolin-1-ium-7-ylamino)propyl-(2-chloroethyl)azanium is sourced from PubChem (CID 24848196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).