4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine

C106H177N17O16S9-6 — CID 157499568

IUPAC4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)NC(=O)c1cccc(NCCCCCN)c1.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(Cc2ccncc2)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1
InChIInChI=1S/C17H23N3.C15H25N3O.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.6C4H10O2S/c18-10-2-1-3-11-20-17-6-4-15(5-7-17)14-16-8-12-19-13-9-16;1-12(2)18-15(19)13-7-6-8-14(11-13)17-10-5-3-4-9-16;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;6*1-4(2,3)7(5)6/h4-9,12-13,20H,1-3,10-11,14,18H2;6-8,11-12,17H,3-5,9-10,16H2,1-2H3,(H,18,19);4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6
InChIKeyDJRMGFUUCJFUHX-UHFFFAOYSA-H
MW2234.29 g/mol
LogP18.81
Rot. Bonds43

About 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine

4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine (PubChem CID 157499568) has the molecular formula C106H177N17O16S9-6 and a molecular weight of 2234.29 g/mol. Its IUPAC name is 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine
PubChem CID157499568
Molecular FormulaC106H177N17O16S9-6
Molecular Weight2234.29 g/mol
Exact Mass2232.11
IUPAC Name4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)NC(=O)c1cccc(NCCCCCN)c1.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(Cc2ccncc2)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1
InChIInChI=1S/C17H23N3.C15H25N3O.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.6C4H10O2S/c18-10-2-1-3-11-20-17-6-4-15(5-7-17)14-16-8-12-19-13-9-16;1-12(2)18-15(19)13-7-6-8-14(11-13)17-10-5-3-4-9-16;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;6*1-4(2,3)7(5)6/h4-9,12-13,20H,1-3,10-11,14,18H2;6-8,11-12,17H,3-5,9-10,16H2,1-2H3,(H,18,19);4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6
InChIKeyDJRMGFUUCJFUHX-UHFFFAOYSA-H
XLogP18.81
TPSA610.15 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002234.29
LogP ≤ 518.81
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine (CID 157499568) is 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)NC(=O)c1cccc(NCCCCCN)c1.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(Cc2ccncc2)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1.
What is the InChIKey of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine?
The InChIKey is DJRMGFUUCJFUHX-UHFFFAOYSA-H. The full InChI is InChI=1S/C17H23N3.C15H25N3O.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.6C4H10O2S/c18-10-2-1-3-11-20-17-6-4-15(5-7-17)14-16-8-12-19-13-9-16;1-12(2)18-15(19)13-7-6-8-14(11-13)17-10-5-3-4-9-16;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;6*1-4(2,3)7(5)6/h4-9,12-13,20H,1-3,10-11,14,18H2;6-8,11-12,17H,3-5,9-10,16H2,1-2H3,(H,18,19);4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6.
What are the key properties of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine?
4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine has a molecular weight of 2234.29 g/mol, XLogP of 18.81, 43 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;3-(5-aminopentylamino)-N-propan-2-ylbenzamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 157499568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).