N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine

C27H38N2O6 — CID 53484126

IUPACN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine
SMILESCOc1cc(CNCCCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C27H38N2O6/c1-30-22-12-20(14-24-26(22)34-18-32-24)16-28-10-8-6-4-3-5-7-9-11-29-17-21-13-23(31-2)27-25(15-21)33-19-35-27/h12-15,28-29H,3-11,16-19H2,1-2H3
InChIKeyXSHRVWOVUGATJH-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.77
Rot. Bonds16

About N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine (PubChem CID 53484126) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine.

Molecular Properties

Compound NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine
PubChem CID53484126
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine
SMILESCOc1cc(CNCCCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C27H38N2O6/c1-30-22-12-20(14-24-26(22)34-18-32-24)16-28-10-8-6-4-3-5-7-9-11-29-17-21-13-23(31-2)27-25(15-21)33-19-35-27/h12-15,28-29H,3-11,16-19H2,1-2H3
InChIKeyXSHRVWOVUGATJH-UHFFFAOYSA-N
XLogP4.77
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine?
The IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine (CID 53484126) is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine.
What is the SMILES notation for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine?
The canonical SMILES for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine is COc1cc(CNCCCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2.
What is the InChIKey of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine?
The InChIKey is XSHRVWOVUGATJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-30-22-12-20(14-24-26(22)34-18-32-24)16-28-10-8-6-4-3-5-7-9-11-29-17-21-13-23(31-2)27-25(15-21)33-19-35-27/h12-15,28-29H,3-11,16-19H2,1-2H3.
What are the key properties of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine?
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine has a molecular weight of 486.61 g/mol, XLogP of 4.77, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]nonane-1,9-diamine is sourced from PubChem (CID 53484126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).