1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine

C14H28N10 — CID 176533080

IUPAC1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CC/C=C\C=C/CCN(C)C(N)=N/C(N)=N/[H]
InChIInChI=1S/C14H28N10/c1-23(13(19)21-11(15)16)9-7-5-3-4-6-8-10-24(2)14(20)22-12(17)18/h3-6H,7-10H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/b5-3-,6-4-
InChIKeyYUCRKVQEUMJSOV-GLIMQPGKSA-N
MW336.45 g/mol
LogP-0.84
Rot. Bonds7

About 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine

1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 176533080) has the molecular formula C14H28N10 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine
PubChem CID176533080
Molecular FormulaC14H28N10
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC Name1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CC/C=C\C=C/CCN(C)C(N)=N/C(N)=N/[H]
InChIInChI=1S/C14H28N10/c1-23(13(19)21-11(15)16)9-7-5-3-4-6-8-10-24(2)14(20)22-12(17)18/h3-6H,7-10H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/b5-3-,6-4-
InChIKeyYUCRKVQEUMJSOV-GLIMQPGKSA-N
XLogP-0.84
TPSA182.98 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 78321570
N'-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 123587776
2-[N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylcarbamimidoyl]-1,1-dipropylguanidine
CID 144216890
3-(diaminomethylidene)-1-[(3Z,5Z)-8-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]octa-3,5-dienyl]-1-methylguanidine
CID 149426013
3-(diaminomethylidene)-1-[(Z)-8-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]oct-4-enyl]-1-methylguanidine
CID 159035908
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
CID 176525229
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
CID 176533087
1-(2-Cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine
CID 157340920
1-(2-cyclopenta-1,4-dien-1-ylethyl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
CID 157340923
1-(2-Cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine
CID 157340925
1-(cyclopenta-1,4-dien-1-ylmethyl)-1-methyl-2-(N'-methylcarbamimidoyl)guanidine
CID 157387943
1-(Cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine
CID 157387945

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine (CID 176533080) is 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)CC/C=C\C=C/CCN(C)C(N)=N/C(N)=N/[H].
What is the InChIKey of 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is YUCRKVQEUMJSOV-GLIMQPGKSA-N. The full InChI is InChI=1S/C14H28N10/c1-23(13(19)21-11(15)16)9-7-5-3-4-6-8-10-24(2)14(20)22-12(17)18/h3-6H,7-10H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/b5-3-,6-4-.
What are the key properties of 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine?
1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 336.45 g/mol, XLogP of -0.84, 7 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 176533080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).