deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate

C25H56N6O10 — CID 161076549

IUPACdeuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate
SMILESC.COC(=O)NCCCCCCNC(=O)OC.COC(=O)OC.NCCCCCCN.O.O=C=NCCCN=C=O.[H][2H]
InChIInChI=1S/C10H20N2O4.C6H16N2.C5H6N2O2.C3H6O3.CH4.H2O.H2/c1-15-9(13)11-7-5-3-4-6-8-12-10(14)16-2;7-5-3-1-2-4-6-8;8-4-6-2-1-3-7-5-9;1-5-3(4)6-2;;;/h3-8H2,1-2H3,(H,11,13)(H,12,14);1-8H2;1-3H2;1-2H3;1H4;1H2;1H/i;;;;;;1+1
InChIKeyYAQDKDGYWMWKBV-KTTJZPQESA-N
MW601.76 g/mol
LogP2.23
Rot. Bonds16

About deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate

deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate (PubChem CID 161076549) has the molecular formula C25H56N6O10 and a molecular weight of 601.76 g/mol. Its IUPAC name is deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate.

Molecular Properties

Compound Namedeuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate
PubChem CID161076549
Molecular FormulaC25H56N6O10
Molecular Weight601.76 g/mol
Exact Mass601.41
IUPAC Namedeuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate
SMILESC.COC(=O)NCCCCCCNC(=O)OC.COC(=O)OC.NCCCCCCN.O.O=C=NCCCN=C=O.[H][2H]
InChIInChI=1S/C10H20N2O4.C6H16N2.C5H6N2O2.C3H6O3.CH4.H2O.H2/c1-15-9(13)11-7-5-3-4-6-8-12-10(14)16-2;7-5-3-1-2-4-6-8;8-4-6-2-1-3-7-5-9;1-5-3(4)6-2;;;/h3-8H2,1-2H3,(H,11,13)(H,12,14);1-8H2;1-3H2;1-2H3;1H4;1H2;1H/i;;;;;;1+1
InChIKeyYAQDKDGYWMWKBV-KTTJZPQESA-N
XLogP2.23
TPSA254.59 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate 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

ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate
CID 161037647
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
amino N-(6-aminohexyl)carbamate
CID 174870719
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
CID 145055399

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate?
The IUPAC name of deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate (CID 161076549) is deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate.
What is the SMILES notation for deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate?
The canonical SMILES for deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate is C.COC(=O)NCCCCCCNC(=O)OC.COC(=O)OC.NCCCCCCN.O.O=C=NCCCN=C=O.[H][2H].
What is the InChIKey of deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate?
The InChIKey is YAQDKDGYWMWKBV-KTTJZPQESA-N. The full InChI is InChI=1S/C10H20N2O4.C6H16N2.C5H6N2O2.C3H6O3.CH4.H2O.H2/c1-15-9(13)11-7-5-3-4-6-8-12-10(14)16-2;7-5-3-1-2-4-6-8;8-4-6-2-1-3-7-5-9;1-5-3(4)6-2;;;/h3-8H2,1-2H3,(H,11,13)(H,12,14);1-8H2;1-3H2;1-2H3;1H4;1H2;1H/i;;;;;;1+1.
What are the key properties of deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate?
deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate has a molecular weight of 601.76 g/mol, XLogP of 2.23, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate is sourced from PubChem (CID 161076549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).