1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol

C27H57ClN4O5 — CID 165047338

IUPAC1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol
SMILESOC(CCl)CNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC1CO1
InChIInChI=1S/C27H57ClN4O5/c28-21-26(33)22-30-13-3-7-17-34-16-6-1-11-29-12-2-10-20-36-25-32-15-5-9-19-35-18-8-4-14-31-23-27-24-37-27/h26-27,29-33H,1-25H2
InChIKeyNSDMSAALHMGEJX-UHFFFAOYSA-N
MW553.23 g/mol
LogP2.25
Rot. Bonds32

About 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol

1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol (PubChem CID 165047338) has the molecular formula C27H57ClN4O5 and a molecular weight of 553.23 g/mol. Its IUPAC name is 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol
PubChem CID165047338
Molecular FormulaC27H57ClN4O5
Molecular Weight553.23 g/mol
Exact Mass552.40
IUPAC Name1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol
SMILESOC(CCl)CNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC1CO1
InChIInChI=1S/C27H57ClN4O5/c28-21-26(33)22-30-13-3-7-17-34-16-6-1-11-29-12-2-10-20-36-25-32-15-5-9-19-35-18-8-4-14-31-23-27-24-37-27/h26-27,29-33H,1-25H2
InChIKeyNSDMSAALHMGEJX-UHFFFAOYSA-N
XLogP2.25
TPSA108.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.23
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol (CID 165047338) is 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol is OC(CCl)CNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC1CO1.
What is the InChIKey of 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
The InChIKey is NSDMSAALHMGEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57ClN4O5/c28-21-26(33)22-30-13-3-7-17-34-16-6-1-11-29-12-2-10-20-36-25-32-15-5-9-19-35-18-8-4-14-31-23-27-24-37-27/h26-27,29-33H,1-25H2.
What are the key properties of 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol?
1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol has a molecular weight of 553.23 g/mol, XLogP of 2.25, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[4-[4-[[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]methoxy]butylamino]butoxy]butylamino]propan-2-ol is sourced from PubChem (CID 165047338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).