2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol

C26H55ClN4O5 — CID 165047336

IUPAC2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol
SMILESOC(CCl)NCCCCOCCCCNCOCCCCNCCCCOCCCCNCC1CO1
InChIInChI=1S/C26H55ClN4O5/c27-21-26(32)31-15-5-10-19-34-18-8-4-14-30-24-35-20-9-2-12-28-11-1-6-16-33-17-7-3-13-29-22-25-23-36-25/h25-26,28-32H,1-24H2
InChIKeyUHHYOQVPDHAOMQ-UHFFFAOYSA-N
MW539.20 g/mol
LogP2.21
Rot. Bonds31

About 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol

2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol (PubChem CID 165047336) has the molecular formula C26H55ClN4O5 and a molecular weight of 539.20 g/mol. Its IUPAC name is 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol.

Molecular Properties

Compound Name2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol
PubChem CID165047336
Molecular FormulaC26H55ClN4O5
Molecular Weight539.20 g/mol
Exact Mass538.39
IUPAC Name2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol
SMILESOC(CCl)NCCCCOCCCCNCOCCCCNCCCCOCCCCNCC1CO1
InChIInChI=1S/C26H55ClN4O5/c27-21-26(32)31-15-5-10-19-34-18-8-4-14-30-24-35-20-9-2-12-28-11-1-6-16-33-17-7-3-13-29-22-25-23-36-25/h25-26,28-32H,1-24H2
InChIKeyUHHYOQVPDHAOMQ-UHFFFAOYSA-N
XLogP2.21
TPSA108.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.20
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol with MolForge

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Related Compounds

1-Chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol
CID 163618644
1-Chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol
CID 165047338
1-[4-[4-[4-[4-(4-Aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol
CID 165099124
1-[4-[4-[4-[[4-(4-Aminobutoxy)butylamino]methoxy]butylamino]butoxy]butylamino]-3-chloropropan-2-ol
CID 165099125
1-Chloro-3-[4-[4-[4-[[4-[4-[(3-chloro-2-hydroxypropyl)amino]butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol
CID 165099126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol?
The IUPAC name of 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol (CID 165047336) is 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol.
What is the SMILES notation for 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol?
The canonical SMILES for 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol is OC(CCl)NCCCCOCCCCNCOCCCCNCCCCOCCCCNCC1CO1.
What is the InChIKey of 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol?
The InChIKey is UHHYOQVPDHAOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55ClN4O5/c27-21-26(32)31-15-5-10-19-34-18-8-4-14-30-24-35-20-9-2-12-28-11-1-6-16-33-17-7-3-13-29-22-25-23-36-25/h25-26,28-32H,1-24H2.
What are the key properties of 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol?
2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol has a molecular weight of 539.20 g/mol, XLogP of 2.21, 31 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[4-[4-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]butoxymethylamino]butoxy]butylamino]ethanol is sourced from PubChem (CID 165047336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).