methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide

C25H50IN3O9 — CID 158570553

IUPACmethane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
SMILESC.COC(=O)CCCCCNC(=O)CCCCCNC(=O)OC.COC(=O)CCCCCNC(=O)OC.I
InChIInChI=1S/C15H28N2O5.C9H17NO4.CH4.HI/c1-21-14(19)10-6-4-7-11-16-13(18)9-5-3-8-12-17-15(20)22-2;1-13-8(11)6-4-3-5-7-10-9(12)14-2;;/h3-12H2,1-2H3,(H,16,18)(H,17,20);3-7H2,1-2H3,(H,10,12);1H4;1H
InChIKeyBOBOBUNNVXKMPL-UHFFFAOYSA-N
MW663.59 g/mol
LogP4.08
Rot. Bonds18

About methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide

methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide (PubChem CID 158570553) has the molecular formula C25H50IN3O9 and a molecular weight of 663.59 g/mol. Its IUPAC name is methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
PubChem CID158570553
Molecular FormulaC25H50IN3O9
Molecular Weight663.59 g/mol
Exact Mass663.26
IUPAC Namemethane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
SMILESC.COC(=O)CCCCCNC(=O)CCCCCNC(=O)OC.COC(=O)CCCCCNC(=O)OC.I
InChIInChI=1S/C15H28N2O5.C9H17NO4.CH4.HI/c1-21-14(19)10-6-4-7-11-16-13(18)9-5-3-8-12-17-15(20)22-2;1-13-8(11)6-4-3-5-7-10-9(12)14-2;;/h3-12H2,1-2H3,(H,16,18)(H,17,20);3-7H2,1-2H3,(H,10,12);1H4;1H
InChIKeyBOBOBUNNVXKMPL-UHFFFAOYSA-N
XLogP4.08
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.59
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 5-(4-methoxybutylamino)-5-oxopentanoate
CID 87688310
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932

Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide?
The IUPAC name of methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide (CID 158570553) is methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide.
What is the SMILES notation for methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide?
The canonical SMILES for methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide is C.COC(=O)CCCCCNC(=O)CCCCCNC(=O)OC.COC(=O)CCCCCNC(=O)OC.I.
What is the InChIKey of methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide?
The InChIKey is BOBOBUNNVXKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5.C9H17NO4.CH4.HI/c1-21-14(19)10-6-4-7-11-16-13(18)9-5-3-8-12-17-15(20)22-2;1-13-8(11)6-4-3-5-7-10-9(12)14-2;;/h3-12H2,1-2H3,(H,16,18)(H,17,20);3-7H2,1-2H3,(H,10,12);1H4;1H.
What are the key properties of methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide?
methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide has a molecular weight of 663.59 g/mol, XLogP of 4.08, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide is sourced from PubChem (CID 158570553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).