1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

C45H92N14O — CID 176527294

IUPAC1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILES[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/[H])CCCCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C45H92N14O/c46-41(47)52-29-17-9-1-5-13-21-33-58(35-23-15-7-3-11-19-31-54-43(50)56-37-39-25-26-39)45(60)59(34-22-14-6-2-10-18-30-53-42(48)49)36-24-16-8-4-12-20-32-55-44(51)57-38-40-27-28-40/h39-40H,1-38H2,(H4,46,47,52)(H4,48,49,53)(H3,50,54,56)(H3,51,55,57)
InChIKeyVMIMWAHXYZOQRS-UHFFFAOYSA-N
MW845.33 g/mol
LogP6.67
Rot. Bonds40

About 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (PubChem CID 176527294) has the molecular formula C45H92N14O and a molecular weight of 845.33 g/mol. Its IUPAC name is 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.

Molecular Properties

Compound Name1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
PubChem CID176527294
Molecular FormulaC45H92N14O
Molecular Weight845.33 g/mol
Exact Mass844.76
IUPAC Name1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILES[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/[H])CCCCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C45H92N14O/c46-41(47)52-29-17-9-1-5-13-21-33-58(35-23-15-7-3-11-19-31-54-43(50)56-37-39-25-26-39)45(60)59(34-22-14-6-2-10-18-30-53-42(48)49)36-24-16-8-4-12-20-32-55-44(51)57-38-40-27-28-40/h39-40H,1-38H2,(H4,46,47,52)(H4,48,49,53)(H3,50,54,56)(H3,51,55,57)
InChIKeyVMIMWAHXYZOQRS-UHFFFAOYSA-N
XLogP6.67
TPSA248.17 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.33
LogP ≤ 56.67
H-Bond Donors ≤ 510
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The IUPAC name of 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (CID 176527294) is 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.
What is the SMILES notation for 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The canonical SMILES for 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is [H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/[H])CCCCCCCCN/C(N)=N/CC1CC1.
What is the InChIKey of 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The InChIKey is VMIMWAHXYZOQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92N14O/c46-41(47)52-29-17-9-1-5-13-21-33-58(35-23-15-7-3-11-19-31-54-43(50)56-37-39-25-26-39)45(60)59(34-22-14-6-2-10-18-30-53-42(48)49)36-24-16-8-4-12-20-32-55-44(51)57-38-40-27-28-40/h39-40H,1-38H2,(H4,46,47,52)(H4,48,49,53)(H3,50,54,56)(H3,51,55,57).
What are the key properties of 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea has a molecular weight of 845.33 g/mol, XLogP of 6.67, 40 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is sourced from PubChem (CID 176527294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).