2-(2-chlorotricosyl)butane-1,4-diamine

C27H57ClN2 — CID 90700936

IUPAC2-(2-chlorotricosyl)butane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCC(Cl)CC(CN)CCN
InChIInChI=1S/C27H57ClN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)24-26(25-30)22-23-29/h26-27H,2-25,29-30H2,1H3
InChIKeyNLOMJBKVSBDDGO-UHFFFAOYSA-N
MW445.22 g/mol
LogP8.73
Rot. Bonds25

About 2-(2-chlorotricosyl)butane-1,4-diamine

2-(2-chlorotricosyl)butane-1,4-diamine (PubChem CID 90700936) has the molecular formula C27H57ClN2 and a molecular weight of 445.22 g/mol. Its IUPAC name is 2-(2-chlorotricosyl)butane-1,4-diamine.

Molecular Properties

Compound Name2-(2-chlorotricosyl)butane-1,4-diamine
PubChem CID90700936
Molecular FormulaC27H57ClN2
Molecular Weight445.22 g/mol
Exact Mass444.42
IUPAC Name2-(2-chlorotricosyl)butane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCC(Cl)CC(CN)CCN
InChIInChI=1S/C27H57ClN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)24-26(25-30)22-23-29/h26-27H,2-25,29-30H2,1H3
InChIKeyNLOMJBKVSBDDGO-UHFFFAOYSA-N
XLogP8.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.22
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorotricosyl)butane-1,4-diamine?
The IUPAC name of 2-(2-chlorotricosyl)butane-1,4-diamine (CID 90700936) is 2-(2-chlorotricosyl)butane-1,4-diamine.
What is the SMILES notation for 2-(2-chlorotricosyl)butane-1,4-diamine?
The canonical SMILES for 2-(2-chlorotricosyl)butane-1,4-diamine is CCCCCCCCCCCCCCCCCCCCCC(Cl)CC(CN)CCN.
What is the InChIKey of 2-(2-chlorotricosyl)butane-1,4-diamine?
The InChIKey is NLOMJBKVSBDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57ClN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(28)24-26(25-30)22-23-29/h26-27H,2-25,29-30H2,1H3.
What are the key properties of 2-(2-chlorotricosyl)butane-1,4-diamine?
2-(2-chlorotricosyl)butane-1,4-diamine has a molecular weight of 445.22 g/mol, XLogP of 8.73, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorotricosyl)butane-1,4-diamine is sourced from PubChem (CID 90700936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).