[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium

C31H32N5+ — CID 144660257

IUPAC[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium
SMILES[H]/N=C/C(=C\C)C1C=CC(CNC(NC([NH3+])c2ccc3ccccc3c2)c2ccc3ccccc3c2)=N1
InChIInChI=1S/C31H31N5/c1-2-21(19-32)29-16-15-28(35-29)20-34-31(27-14-12-23-8-4-6-10-25(23)18-27)36-30(33)26-13-11-22-7-3-5-9-24(22)17-26/h2-19,29-32,34,36H,20,33H2,1H3/p+1/b21-2+,32-19+
InChIKeyASVQEQGKCNCUAM-WAYONBHZSA-O
MW474.63 g/mol
LogP5.09
Rot. Bonds9

About [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium

[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium (PubChem CID 144660257) has the molecular formula C31H32N5+ and a molecular weight of 474.63 g/mol. Its IUPAC name is [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium
PubChem CID144660257
Molecular FormulaC31H32N5+
Molecular Weight474.63 g/mol
Exact Mass474.27
IUPAC Name[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium
SMILES[H]/N=C/C(=C\C)C1C=CC(CNC(NC([NH3+])c2ccc3ccccc3c2)c2ccc3ccccc3c2)=N1
InChIInChI=1S/C31H31N5/c1-2-21(19-32)29-16-15-28(35-29)20-34-31(27-14-12-23-8-4-6-10-25(23)18-27)36-30(33)26-13-11-22-7-3-5-9-24(22)17-26/h2-19,29-32,34,36H,20,33H2,1H3/p+1/b21-2+,32-19+
InChIKeyASVQEQGKCNCUAM-WAYONBHZSA-O
XLogP5.09
TPSA87.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-(3-fluorophenyl)naphthalen-2-yl]ethyl]-5,6-dihydro-3H-purin-6-amine
CID 68330624
6-N-[1-[1-(3-fluorophenyl)naphthalen-2-yl]ethyl]-5,6-dihydro-3H-purine-2,6-diamine
CID 68331043
(1R)-2-imino-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 89706172
6-(2-fluorophenyl)-1-methylidene-N-(naphthalen-1-ylmethyl)-5,6-dihydro-2H-benzo[f]isoquinolin-2-amine
CID 90995637
3-methyl-2-naphthalen-1-yl-N-[3-[3-(trifluoromethyl)phenyl]propyl]azirin-2-amine
CID 123243803
1-[(Z)-[4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-1-methyl-3,4-dihydronaphthalen-2-yl]methylideneamino]-N-(naphthalen-1-ylmethyl)ethenamine
CID 144024937
6-[4-[4-(4-Fluorophenyl)phenyl]naphthalen-1-yl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 167237259
4-N,4-N',5-N,5-N'-tetra(propan-2-yl)phenanthrene-4,5-dicarboximidamide
CID 132504336
(Z)-N-(anthracen-9-ylmethyl)-4-(anthracen-9-ylmethylimino)pent-2-en-2-amine
CID 139163923
bis((7Z,18Z,28Z)-2,12,14,24,32,33-hexaethyl-6,7,8,18,19,20,27,28,29-nonamethyl-5,9,17,21,26,30-hexazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,5,7,11,13,15(33),18,20,23(32),26,28-dodecaene);toluene
CID 168331915
CID 176445459
CID 176445459
1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
CID 14762977

Frequently Asked Questions

What is the IUPAC name of [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium?
The IUPAC name of [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium (CID 144660257) is [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium.
What is the SMILES notation for [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium?
The canonical SMILES for [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium is [H]/N=C/C(=C\C)C1C=CC(CNC(NC([NH3+])c2ccc3ccccc3c2)c2ccc3ccccc3c2)=N1.
What is the InChIKey of [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium?
The InChIKey is ASVQEQGKCNCUAM-WAYONBHZSA-O. The full InChI is InChI=1S/C31H31N5/c1-2-21(19-32)29-16-15-28(35-29)20-34-31(27-14-12-23-8-4-6-10-25(23)18-27)36-30(33)26-13-11-22-7-3-5-9-24(22)17-26/h2-19,29-32,34,36H,20,33H2,1H3/p+1/b21-2+,32-19+.
What are the key properties of [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium?
[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium has a molecular weight of 474.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium is sourced from PubChem (CID 144660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).