1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol

C17H43N5O3 — CID 176542682

IUPAC1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol
SMILESC.C.CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)CC.[H]/N=C(/N/C(N)=N/C)N(C)C
InChIInChI=1S/C10H22O3.C5H13N5.2CH4/c1-4-6-8(11)10(13)9(12)7(3)5-2;1-8-4(6)9-5(7)10(2)3;;/h7-13H,4-6H2,1-3H3;1-3H3,(H4,6,7,8,9);2*1H4/t7-,8+,9-,10-;;;/m1.../s1
InChIKeyLWEXIWADCXWWRZ-CNKWTUTJSA-N
MW365.56 g/mol
LogP1.20
Rot. Bonds6

About 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol

1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol (PubChem CID 176542682) has the molecular formula C17H43N5O3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol.

Molecular Properties

Compound Name1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol
PubChem CID176542682
Molecular FormulaC17H43N5O3
Molecular Weight365.56 g/mol
Exact Mass365.34
IUPAC Name1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol
SMILESC.C.CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)CC.[H]/N=C(/N/C(N)=N/C)N(C)C
InChIInChI=1S/C10H22O3.C5H13N5.2CH4/c1-4-6-8(11)10(13)9(12)7(3)5-2;1-8-4(6)9-5(7)10(2)3;;/h7-13H,4-6H2,1-3H3;1-3H3,(H4,6,7,8,9);2*1H4/t7-,8+,9-,10-;;;/m1.../s1
InChIKeyLWEXIWADCXWWRZ-CNKWTUTJSA-N
XLogP1.20
TPSA138.19 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(N'-methylcarbamimidoyl)-1-[2-[[N'-methyl-N-(N'-methylcarbamimidoyl)carbamimidoyl]amino]ethyl]guanidine
CID 176523291
decane-4,5,6,7-tetrol
CID 73238857
3-(N'-cyclopentylcarbamimidoyl)-1,1-dimethylguanidine
CID 176546318
3-N-(1-aminoethylidene)-1-N-(N'-methylcarbamimidoyl)propanediimidamide
CID 176533594
1-carbamimidoyl-2-methylguanidine;hydrochloride
CID 176516778
octane-4,5-diol;hydrate
CID 141056272
1-carbamimidoyl-2-[2-(dimethylamino)propyl]guanidine
CID 176546971
1-[(2S)-2-hydroxypropyl]-2-methylguanidine
CID 130678429
guanidine;1,1,2,3-tetramethylguanidine
CID 155384700
1-[carbamimidoyl(ethyl)amino]-2-methylguanidine
CID 151745026
1,1,3,3-tetramethyl-2-[[(N'-methylcarbamimidoyl)amino]methyl]guanidine
CID 148897380
2,3,4,5-tetrahydroxyheptanimidamide
CID 163818041

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol?
The IUPAC name of 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol (CID 176542682) is 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol.
What is the SMILES notation for 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol?
The canonical SMILES for 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol is C.C.CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)CC.[H]/N=C(/N/C(N)=N/C)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol?
The InChIKey is LWEXIWADCXWWRZ-CNKWTUTJSA-N. The full InChI is InChI=1S/C10H22O3.C5H13N5.2CH4/c1-4-6-8(11)10(13)9(12)7(3)5-2;1-8-4(6)9-5(7)10(2)3;;/h7-13H,4-6H2,1-3H3;1-3H3,(H4,6,7,8,9);2*1H4/t7-,8+,9-,10-;;;/m1.../s1.
What are the key properties of 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol?
1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol has a molecular weight of 365.56 g/mol, XLogP of 1.20, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(N'-methylcarbamimidoyl)guanidine;methane;(3R,4R,5R,6S)-3-methylnonane-4,5,6-triol is sourced from PubChem (CID 176542682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).