4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine

C18H29N5O+2 — CID 2267125

IUPAC4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESCCCCOc1ccc(NC2=[NH+]C3(CCCCC3)[NH+]=C(N)N2)cc1
InChIInChI=1S/C18H27N5O/c1-2-3-13-24-15-9-7-14(8-10-15)20-17-21-16(19)22-18(23-17)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22,23)/p+2
InChIKeyXNMRIEZMIYTDHV-UHFFFAOYSA-P
MW331.46 g/mol
LogP-0.63
Rot. Bonds5

About 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine

4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine (PubChem CID 2267125) has the molecular formula C18H29N5O+2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine
PubChem CID2267125
Molecular FormulaC18H29N5O+2
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESCCCCOc1ccc(NC2=[NH+]C3(CCCCC3)[NH+]=C(N)N2)cc1
InChIInChI=1S/C18H27N5O/c1-2-3-13-24-15-9-7-14(8-10-15)20-17-21-16(19)22-18(23-17)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22,23)/p+2
InChIKeyXNMRIEZMIYTDHV-UHFFFAOYSA-P
XLogP-0.63
TPSA87.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine (CID 2267125) is 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine is CCCCOc1ccc(NC2=[NH+]C3(CCCCC3)[NH+]=C(N)N2)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The InChIKey is XNMRIEZMIYTDHV-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H27N5O/c1-2-3-13-24-15-9-7-14(8-10-15)20-17-21-16(19)22-18(23-17)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22,23)/p+2.
What are the key properties of 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine?
4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine has a molecular weight of 331.46 g/mol, XLogP of -0.63, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butoxyphenyl)-3-aza-1,5-diazoniaspiro[5.5]undeca-1,4-diene-2,4-diamine is sourced from PubChem (CID 2267125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).