1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea

C39H84N14O — CID 155537328

IUPAC1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea
SMILESC/N=C(\N)NCCCCCCCCN(CCCCCCCCN=C(N)N)C(=O)N(CCCCCCCCN=C(N)N)CCCCCCCCN/C(N)=N/C
InChIInChI=1S/C39H84N14O/c1-46-37(44)50-29-21-13-5-9-17-25-33-52(31-23-15-7-3-11-19-27-48-35(40)41)39(54)53(32-24-16-8-4-12-20-28-49-36(42)43)34-26-18-10-6-14-22-30-51-38(45)47-2/h3-34H2,1-2H3,(H4,40,41,48)(H4,42,43,49)(H3,44,46,50)(H3,45,47,51)
InChIKeyLBEBBJAIKFCPCI-UHFFFAOYSA-N
MW765.20 g/mol
LogP4.69
Rot. Bonds36

About 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea

1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea (PubChem CID 155537328) has the molecular formula C39H84N14O and a molecular weight of 765.20 g/mol. Its IUPAC name is 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea.

Molecular Properties

Compound Name1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea
PubChem CID155537328
Molecular FormulaC39H84N14O
Molecular Weight765.20 g/mol
Exact Mass764.70
IUPAC Name1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea
SMILESC/N=C(\N)NCCCCCCCCN(CCCCCCCCN=C(N)N)C(=O)N(CCCCCCCCN=C(N)N)CCCCCCCCN/C(N)=N/C
InChIInChI=1S/C39H84N14O/c1-46-37(44)50-29-21-13-5-9-17-25-33-52(31-23-15-7-3-11-19-27-48-35(40)41)39(54)53(32-24-16-8-4-12-20-28-49-36(42)43)34-26-18-10-6-14-22-30-51-38(45)47-2/h3-34H2,1-2H3,(H4,40,41,48)(H4,42,43,49)(H3,44,46,50)(H3,45,47,51)
InChIKeyLBEBBJAIKFCPCI-UHFFFAOYSA-N
XLogP4.69
TPSA253.17 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.20
LogP ≤ 54.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(8-carbamimidamidooctyl)-1,3-bis({8-[N'-(cyclopropylmethyl)carbamimidamido]octyl})urea
CID 132015240
1,1,3-Tris(8-aminooctyl)-3-[8-(diaminomethylideneamino)octyl]urea
CID 168271028
1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-octylurea
CID 168274521
1,1,3-tris[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-octylurea
CID 168276972
1-[8-(4-Amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine
CID 44597279
2-[6-(4-Amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-ethylguanidine
CID 117763132
1,3-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-1,3-bis[6-(diaminomethylideneamino)hexyl]urea
CID 132015226
1,3-bis[10-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]decyl]-1,3-bis[10-(diaminomethylideneamino)decyl]urea
CID 132015246
2-[6-(4-Amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)hexyl]-1-prop-2-ynylguanidine
CID 136962319
1-[N'-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]carbamimidoyl]-3-methylurea
CID 156758600
1-[8-(4-Imino-2-oxo-1,3,5-triazacyclotridec-1-yl)octyl]-3-prop-2-ynyl-guanidine
CID 135867794
1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 155511979

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea?
The IUPAC name of 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea (CID 155537328) is 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea.
What is the SMILES notation for 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea?
The canonical SMILES for 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea is C/N=C(\N)NCCCCCCCCN(CCCCCCCCN=C(N)N)C(=O)N(CCCCCCCCN=C(N)N)CCCCCCCCN/C(N)=N/C.
What is the InChIKey of 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea?
The InChIKey is LBEBBJAIKFCPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H84N14O/c1-46-37(44)50-29-21-13-5-9-17-25-33-52(31-23-15-7-3-11-19-27-48-35(40)41)39(54)53(32-24-16-8-4-12-20-28-49-36(42)43)34-26-18-10-6-14-22-30-51-38(45)47-2/h3-34H2,1-2H3,(H4,40,41,48)(H4,42,43,49)(H3,44,46,50)(H3,45,47,51).
What are the key properties of 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea?
1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea has a molecular weight of 765.20 g/mol, XLogP of 4.69, 36 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea is sourced from PubChem (CID 155537328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).