[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium

C17H25N5O2+2 — CID 176516516

IUPAC[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium
SMILESCOc1cc(NC(=O)C([NH3+])CCC[NH+]=C(N)N)cc2ccccc12
InChIInChI=1S/C17H23N5O2/c1-24-15-10-12(9-11-5-2-3-6-13(11)15)22-16(23)14(18)7-4-8-21-17(19)20/h2-3,5-6,9-10,14H,4,7-8,18H2,1H3,(H,22,23)(H4,19,20,21)/p+2
InChIKeyXVHWVDFGKDNOBO-UHFFFAOYSA-P
MW331.42 g/mol
LogP-1.47
Rot. Bonds7

About [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium

[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 176516516) has the molecular formula C17H25N5O2+2 and a molecular weight of 331.42 g/mol. Its IUPAC name is [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium
PubChem CID176516516
Molecular FormulaC17H25N5O2+2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium
SMILESCOc1cc(NC(=O)C([NH3+])CCC[NH+]=C(N)N)cc2ccccc12
InChIInChI=1S/C17H23N5O2/c1-24-15-10-12(9-11-5-2-3-6-13(11)15)22-16(23)14(18)7-4-8-21-17(19)20/h2-3,5-6,9-10,14H,4,7-8,18H2,1H3,(H,22,23)(H4,19,20,21)/p+2
InChIKeyXVHWVDFGKDNOBO-UHFFFAOYSA-P
XLogP-1.47
TPSA131.98 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-6-azaniumyl-1-[[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]azanium
CID 86308285
(3S)-3-amino-4-[(4-methoxynaphthalen-2-yl)amino]-4-oxobutanoic acid
CID 7021432
2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide;hydrochloride
CID 3014281
(2S)-2,6-diamino-N-[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 71771494
2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 171326285
2-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
CID 4060966
[(2S)-1-[[2-[[2-[(4-methoxynaphthalen-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium
CID 7020107
1-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-2-yl)urea
CID 166327902
3-amino-4-cyclohexyl-2-hydroxy-N-(4-methoxynaphthalen-2-yl)butanamide
CID 21198770
acetic acid;benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 90477338
benzyl N-[(2R)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 133116290
(2R)-N-(3,4-dimethoxyphenyl)-2-naphthalen-1-yloxybutanamide
CID 92680294

Frequently Asked Questions

What is the IUPAC name of [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The IUPAC name of [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium (CID 176516516) is [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium is COc1cc(NC(=O)C([NH3+])CCC[NH+]=C(N)N)cc2ccccc12.
What is the InChIKey of [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The InChIKey is XVHWVDFGKDNOBO-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H23N5O2/c1-24-15-10-12(9-11-5-2-3-6-13(11)15)22-16(23)14(18)7-4-8-21-17(19)20/h2-3,5-6,9-10,14H,4,7-8,18H2,1H3,(H,22,23)(H4,19,20,21)/p+2.
What are the key properties of [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium?
[4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 331.42 g/mol, XLogP of -1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azaniumyl-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 176516516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).