N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

C33H44N2O7S — CID 44531706

IUPACN,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCOc1cc2ccccc2c(CNCCCCCCNCc2c(OC)c(OC)cc3ccccc23)c1OC.CS(=O)(=O)O
InChIInChI=1S/C32H40N2O4.CH4O3S/c1-35-29-19-23-13-7-9-15-25(23)27(31(29)37-3)21-33-17-11-5-6-12-18-34-22-28-26-16-10-8-14-24(26)20-30(36-2)32(28)38-4;1-5(2,3)4/h7-10,13-16,19-20,33-34H,5-6,11-12,17-18,21-22H2,1-4H3;1H3,(H,2,3,4)
InChIKeyCKOADSJDTUWOFC-UHFFFAOYSA-N
MW612.79 g/mol
LogP5.97
Rot. Bonds15

About N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid

N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (PubChem CID 44531706) has the molecular formula C33H44N2O7S and a molecular weight of 612.79 g/mol. Its IUPAC name is N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
PubChem CID44531706
Molecular FormulaC33H44N2O7S
Molecular Weight612.79 g/mol
Exact Mass612.29
IUPAC NameN,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
SMILESCOc1cc2ccccc2c(CNCCCCCCNCc2c(OC)c(OC)cc3ccccc23)c1OC.CS(=O)(=O)O
InChIInChI=1S/C32H40N2O4.CH4O3S/c1-35-29-19-23-13-7-9-15-25(23)27(31(29)37-3)21-33-17-11-5-6-12-18-34-22-28-26-16-10-8-14-24(26)20-30(36-2)32(28)38-4;1-5(2,3)4/h7-10,13-16,19-20,33-34H,5-6,11-12,17-18,21-22H2,1-4H3;1H3,(H,2,3,4)
InChIKeyCKOADSJDTUWOFC-UHFFFAOYSA-N
XLogP5.97
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
CID 44531707
N,N'-bis[(1,3-dimethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine
CID 44531768
N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531928
N-(anthracen-9-ylmethyl)dodecan-1-amine
CID 101083896
6-(anthracen-9-ylmethylamino)hexan-1-ol
CID 11404042
1-[(3-methylsulfonylpropylamino)methyl]naphthalen-2-ol
CID 61019837
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
N,N'-bis[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]hexane-1,6-diamine
CID 44531940
N'-[3-(anthracen-9-ylmethylamino)propyl]-N-ethylbutane-1,4-diamine
CID 44561364
N-(3-aminopropyl)-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine
CID 11826638
N'-(anthracen-9-ylmethyl)butane-1,4-diamine
CID 11208207
1-(2,3-dimethoxynaphthalen-1-yl)propan-2-amine
CID 170891238

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The IUPAC name of N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid (CID 44531706) is N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is COc1cc2ccccc2c(CNCCCCCCNCc2c(OC)c(OC)cc3ccccc23)c1OC.CS(=O)(=O)O.
What is the InChIKey of N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
The InChIKey is CKOADSJDTUWOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4.CH4O3S/c1-35-29-19-23-13-7-9-15-25(23)27(31(29)37-3)21-33-17-11-5-6-12-18-34-22-28-26-16-10-8-14-24(26)20-30(36-2)32(28)38-4;1-5(2,3)4/h7-10,13-16,19-20,33-34H,5-6,11-12,17-18,21-22H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid?
N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid has a molecular weight of 612.79 g/mol, XLogP of 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2,3-dimethoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid is sourced from PubChem (CID 44531706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).