N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride

C26H44Cl2N4O8S2 — CID 70631791

IUPACN-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride
SMILESCc1c(C(O)CNCCCCCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2C)ccc(O)c1NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C26H42N4O8S2.2ClH/c1-17-19(9-11-21(31)25(17)29-39(3,35)36)23(33)15-27-13-7-5-6-8-14-28-16-24(34)20-10-12-22(32)26(18(20)2)30-40(4,37)38;;/h9-12,23-24,27-34H,5-8,13-16H2,1-4H3;2*1H
InChIKeyVFQIKRGCYZAXRL-UHFFFAOYSA-N
MW675.70 g/mol
LogP2.81
Rot. Bonds17

About N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride

N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride (PubChem CID 70631791) has the molecular formula C26H44Cl2N4O8S2 and a molecular weight of 675.70 g/mol. Its IUPAC name is N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride
PubChem CID70631791
Molecular FormulaC26H44Cl2N4O8S2
Molecular Weight675.70 g/mol
Exact Mass674.20
IUPAC NameN-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride
SMILESCc1c(C(O)CNCCCCCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2C)ccc(O)c1NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C26H42N4O8S2.2ClH/c1-17-19(9-11-21(31)25(17)29-39(3,35)36)23(33)15-27-13-7-5-6-8-14-28-16-24(34)20-10-12-22(32)26(18(20)2)30-40(4,37)38;;/h9-12,23-24,27-34H,5-8,13-16H2,1-4H3;2*1H
InChIKeyVFQIKRGCYZAXRL-UHFFFAOYSA-N
XLogP2.81
TPSA197.32 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 52.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride (CID 70631791) is N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride is Cc1c(C(O)CNCCCCCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2C)ccc(O)c1NS(C)(=O)=O.Cl.Cl.
What is the InChIKey of N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride?
The InChIKey is VFQIKRGCYZAXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O8S2.2ClH/c1-17-19(9-11-21(31)25(17)29-39(3,35)36)23(33)15-27-13-7-5-6-8-14-28-16-24(34)20-10-12-22(32)26(18(20)2)30-40(4,37)38;;/h9-12,23-24,27-34H,5-8,13-16H2,1-4H3;2*1H.
What are the key properties of N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride?
N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride has a molecular weight of 675.70 g/mol, XLogP of 2.81, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-3-[1-hydroxy-2-[6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)-2-methylphenyl]ethyl]amino]hexylamino]ethyl]-2-methylphenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 70631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).