4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride

C14H18BrClN5- — CID 53347378

IUPAC4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride
SMILESNC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1.[Cl-]
InChIInChI=1S/C14H18BrN5.ClH/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14;/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20);1H/p-1
InChIKeyMVFDVXAZPYWSDP-UHFFFAOYSA-M
MW371.69 g/mol
LogP-0.20
Rot. Bonds1

About 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride

4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride (PubChem CID 53347378) has the molecular formula C14H18BrClN5- and a molecular weight of 371.69 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride
PubChem CID53347378
Molecular FormulaC14H18BrClN5-
Molecular Weight371.69 g/mol
Exact Mass370.04
IUPAC Name4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride
SMILESNC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1.[Cl-]
InChIInChI=1S/C14H18BrN5.ClH/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14;/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20);1H/p-1
InChIKeyMVFDVXAZPYWSDP-UHFFFAOYSA-M
XLogP-0.20
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.69
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride?
The IUPAC name of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride (CID 53347378) is 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride.
What is the SMILES notation for 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride?
The canonical SMILES for 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride is NC1=NC2(CCCCC2)N=C(Nc2ccc(Br)cc2)N1.[Cl-].
What is the InChIKey of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride?
The InChIKey is MVFDVXAZPYWSDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18BrN5.ClH/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14;/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20);1H/p-1.
What are the key properties of 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride?
4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride has a molecular weight of 371.69 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine chloride is sourced from PubChem (CID 53347378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).