1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium

C26H36Br2N2+2 — CID 17175128

IUPAC1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium
SMILESBrc1ccc(C[N+]2(CC[N+]3(Cc4ccc(Br)cc4)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C26H36Br2N2/c27-25-11-7-23(8-12-25)21-29(15-3-1-4-16-29)19-20-30(17-5-2-6-18-30)22-24-9-13-26(28)14-10-24/h7-14H,1-6,15-22H2/q+2
InChIKeyDLZYVMQOOBXJCJ-UHFFFAOYSA-N
MW536.40 g/mol
LogP6.91
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium

1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium (PubChem CID 17175128) has the molecular formula C26H36Br2N2+2 and a molecular weight of 536.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium
PubChem CID17175128
Molecular FormulaC26H36Br2N2+2
Molecular Weight536.40 g/mol
Exact Mass534.12
IUPAC Name1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium
SMILESBrc1ccc(C[N+]2(CC[N+]3(Cc4ccc(Br)cc4)CCCCC3)CCCCC2)cc1
InChIInChI=1S/C26H36Br2N2/c27-25-11-7-23(8-12-25)21-29(15-3-1-4-16-29)19-20-30(17-5-2-6-18-30)22-24-9-13-26(28)14-10-24/h7-14H,1-6,15-22H2/q+2
InChIKeyDLZYVMQOOBXJCJ-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.40
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium (CID 17175128) is 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium is Brc1ccc(C[N+]2(CC[N+]3(Cc4ccc(Br)cc4)CCCCC3)CCCCC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium?
The InChIKey is DLZYVMQOOBXJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Br2N2/c27-25-11-7-23(8-12-25)21-29(15-3-1-4-16-29)19-20-30(17-5-2-6-18-30)22-24-9-13-26(28)14-10-24/h7-14H,1-6,15-22H2/q+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium?
1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium has a molecular weight of 536.40 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1-[2-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]ethyl]piperidin-1-ium is sourced from PubChem (CID 17175128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).