1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine

C27H45N3O6 — CID 13421316

IUPAC1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
SMILESC1C(CN(CC2CO2)CC2CO2)CC(CN(CC2CO2)CC2CO2)CC1CN(CC1CO1)CC1CO1
InChIInChI=1S/C27H45N3O6/c1-19(4-28(7-22-13-31-22)8-23-14-32-23)2-21(6-30(11-26-17-35-26)12-27-18-36-27)3-20(1)5-29(9-24-15-33-24)10-25-16-34-25/h19-27H,1-18H2
InChIKeyUTVUARBJBACFPC-UHFFFAOYSA-N
MW507.67 g/mol
LogP0.32
Rot. Bonds18

About 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine

1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine (PubChem CID 13421316) has the molecular formula C27H45N3O6 and a molecular weight of 507.67 g/mol. Its IUPAC name is 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
PubChem CID13421316
Molecular FormulaC27H45N3O6
Molecular Weight507.67 g/mol
Exact Mass507.33
IUPAC Name1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
SMILESC1C(CN(CC2CO2)CC2CO2)CC(CN(CC2CO2)CC2CO2)CC1CN(CC1CO1)CC1CO1
InChIInChI=1S/C27H45N3O6/c1-19(4-28(7-22-13-31-22)8-23-14-32-23)2-21(6-30(11-26-17-35-26)12-27-18-36-27)3-20(1)5-29(9-24-15-33-24)10-25-16-34-25/h19-27H,1-18H2
InChIKeyUTVUARBJBACFPC-UHFFFAOYSA-N
XLogP0.32
TPSA84.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
The IUPAC name of 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine (CID 13421316) is 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine is C1C(CN(CC2CO2)CC2CO2)CC(CN(CC2CO2)CC2CO2)CC1CN(CC1CO1)CC1CO1.
What is the InChIKey of 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
The InChIKey is UTVUARBJBACFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O6/c1-19(4-28(7-22-13-31-22)8-23-14-32-23)2-21(6-30(11-26-17-35-26)12-27-18-36-27)3-20(1)5-29(9-24-15-33-24)10-25-16-34-25/h19-27H,1-18H2.
What are the key properties of 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine?
1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine has a molecular weight of 507.67 g/mol, XLogP of 0.32, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine is sourced from PubChem (CID 13421316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).