[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine

C16H22N4+2 — CID 8007600

IUPAC[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine
SMILESNC(N)=[N+]1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C16H20N4/c17-16(18)20-10-8-19(9-11-20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H3,17,18)/p+2
InChIKeySIHPNJPVHRGBAY-UHFFFAOYSA-P
MW270.38 g/mol
LogP-0.48
Rot. Bonds2

About [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine

[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine (PubChem CID 8007600) has the molecular formula C16H22N4+2 and a molecular weight of 270.38 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine
PubChem CID8007600
Molecular FormulaC16H22N4+2
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine
SMILESNC(N)=[N+]1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C16H20N4/c17-16(18)20-10-8-19(9-11-20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H3,17,18)/p+2
InChIKeySIHPNJPVHRGBAY-UHFFFAOYSA-P
XLogP-0.48
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(naphthalen-1-ylmethyl)morpholin-4-ium
CID 6942888
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105
(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-ol
CID 6939510
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9046873
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-(naphthalen-1-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium
CID 7026401
2-[4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 7325688
1-(4-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7334376
4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
CID 9097476
1-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]naphthalen-2-ol
CID 135606998
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine?
The IUPAC name of [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine (CID 8007600) is [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine.
What is the SMILES notation for [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine?
The canonical SMILES for [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine is NC(N)=[N+]1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine?
The InChIKey is SIHPNJPVHRGBAY-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H20N4/c17-16(18)20-10-8-19(9-11-20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7H,8-12H2,(H3,17,18)/p+2.
What are the key properties of [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine?
[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine has a molecular weight of 270.38 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-ylidene]methanediamine is sourced from PubChem (CID 8007600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).