1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride

C43H74Cl2N10O4 — CID 158840427

IUPAC1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride
SMILESCCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccccc1.CCCCCCCCCCC/N=C1\N/C(=N\Cc2ccccc2)NC(C)(C)N1.Cl.Cl.O=C(O)C(=O)O
InChIInChI=1S/C23H39N5.C18H31N5.C2H2O4.2ClH/c1-4-5-6-7-8-9-10-11-15-18-24-21-26-22(28-23(2,3)27-21)25-19-20-16-13-12-14-17-20;1-2-3-4-5-6-7-11-14-21-17(19)23-18(20)22-15-16-12-9-8-10-13-16;3-1(4)2(5)6;;/h12-14,16-17H,4-11,15,18-19H2,1-3H3,(H3,24,25,26,27,28);8-10,12-13H,2-7,11,14-15H2,1H3,(H5,19,20,21,22,23);(H,3,4)(H,5,6);2*1H
InChIKeyAFLDNALEFKSYMH-UHFFFAOYSA-N
MW866.04 g/mol
LogP8.10
Rot. Bonds22

About 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride

1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride (PubChem CID 158840427) has the molecular formula C43H74Cl2N10O4 and a molecular weight of 866.04 g/mol. Its IUPAC name is 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride.

Molecular Properties

Compound Name1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride
PubChem CID158840427
Molecular FormulaC43H74Cl2N10O4
Molecular Weight866.04 g/mol
Exact Mass864.53
IUPAC Name1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride
SMILESCCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccccc1.CCCCCCCCCCC/N=C1\N/C(=N\Cc2ccccc2)NC(C)(C)N1.Cl.Cl.O=C(O)C(=O)O
InChIInChI=1S/C23H39N5.C18H31N5.C2H2O4.2ClH/c1-4-5-6-7-8-9-10-11-15-18-24-21-26-22(28-23(2,3)27-21)25-19-20-16-13-12-14-17-20;1-2-3-4-5-6-7-11-14-21-17(19)23-18(20)22-15-16-12-9-8-10-13-16;3-1(4)2(5)6;;/h12-14,16-17H,4-11,15,18-19H2,1-3H3,(H3,24,25,26,27,28);8-10,12-13H,2-7,11,14-15H2,1H3,(H5,19,20,21,22,23);(H,3,4)(H,5,6);2*1H
InChIKeyAFLDNALEFKSYMH-UHFFFAOYSA-N
XLogP8.10
TPSA224.20 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.04
LogP ≤ 58.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;6,6-dimethyl-2-N-[(4-methylphenyl)methyl]-4-N-nonyl-1,3,5-triazinane-2,4-diimine
CID 135931742
6,6-dimethyl-4-N-nonyl-2-N-(2-phenylethyl)-1,3,5-triazinane-2,4-diimine
CID 135931710
1-(N'-benzylcarbamimidoyl)-2-[3-(dimethylamino)propyl]guanidine
CID 20609172
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
(N'-hexylcarbamimidoyl)urea
CID 87601330
2-dodecyl-1-phenylguanidine
CID 101076594
2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine
CID 111037444
oxalic acid;2-tetradecylguanidine
CID 88685065
N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
CID 91609124

Frequently Asked Questions

What is the IUPAC name of 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride?
The IUPAC name of 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride (CID 158840427) is 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride.
What is the SMILES notation for 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride?
The canonical SMILES for 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride is CCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccccc1.CCCCCCCCCCC/N=C1\N/C(=N\Cc2ccccc2)NC(C)(C)N1.Cl.Cl.O=C(O)C(=O)O.
What is the InChIKey of 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride?
The InChIKey is AFLDNALEFKSYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.C18H31N5.C2H2O4.2ClH/c1-4-5-6-7-8-9-10-11-15-18-24-21-26-22(28-23(2,3)27-21)25-19-20-16-13-12-14-17-20;1-2-3-4-5-6-7-11-14-21-17(19)23-18(20)22-15-16-12-9-8-10-13-16;3-1(4)2(5)6;;/h12-14,16-17H,4-11,15,18-19H2,1-3H3,(H3,24,25,26,27,28);8-10,12-13H,2-7,11,14-15H2,1H3,(H5,19,20,21,22,23);(H,3,4)(H,5,6);2*1H.
What are the key properties of 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride?
1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride has a molecular weight of 866.04 g/mol, XLogP of 8.10, 22 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-benzylcarbamimidoyl)-2-nonylguanidine;2-N-benzyl-6,6-dimethyl-4-N-undecyl-1,3,5-triazinane-2,4-diimine;oxalic acid;dihydrochloride is sourced from PubChem (CID 158840427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).