1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine

C41H55N5 — CID 57262817

IUPAC1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine
SMILES[H]/N=C(\N(CCCCCN1CCCC1)CCCCCN1CCCC1)N(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C41H55N5/c42-41(45(29-9-1-7-23-43-25-11-12-26-43)30-10-2-8-24-44-27-13-14-28-44)46(33-35-19-21-37-15-3-5-17-39(37)31-35)34-36-20-22-38-16-4-6-18-40(38)32-36/h3-6,15-22,31-32,42H,1-2,7-14,23-30,33-34H2/b42-41+
InChIKeyATPXJRRVQMRTKL-WQVHNPAPSA-N
MW617.93 g/mol
LogP8.76
Rot. Bonds16

About 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine

1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine (PubChem CID 57262817) has the molecular formula C41H55N5 and a molecular weight of 617.93 g/mol. Its IUPAC name is 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine.

Molecular Properties

Compound Name1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine
PubChem CID57262817
Molecular FormulaC41H55N5
Molecular Weight617.93 g/mol
Exact Mass617.45
IUPAC Name1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine
SMILES[H]/N=C(\N(CCCCCN1CCCC1)CCCCCN1CCCC1)N(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C41H55N5/c42-41(45(29-9-1-7-23-43-25-11-12-26-43)30-10-2-8-24-44-27-13-14-28-44)46(33-35-19-21-37-15-3-5-17-39(37)31-35)34-36-20-22-38-16-4-6-18-40(38)32-36/h3-6,15-22,31-32,42H,1-2,7-14,23-30,33-34H2/b42-41+
InChIKeyATPXJRRVQMRTKL-WQVHNPAPSA-N
XLogP8.76
TPSA36.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.93
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine?
The IUPAC name of 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine (CID 57262817) is 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine.
What is the SMILES notation for 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine?
The canonical SMILES for 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine is [H]/N=C(\N(CCCCCN1CCCC1)CCCCCN1CCCC1)N(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1.
What is the InChIKey of 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine?
The InChIKey is ATPXJRRVQMRTKL-WQVHNPAPSA-N. The full InChI is InChI=1S/C41H55N5/c42-41(45(29-9-1-7-23-43-25-11-12-26-43)30-10-2-8-24-44-27-13-14-28-44)46(33-35-19-21-37-15-3-5-17-39(37)31-35)34-36-20-22-38-16-4-6-18-40(38)32-36/h3-6,15-22,31-32,42H,1-2,7-14,23-30,33-34H2/b42-41+.
What are the key properties of 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine?
1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine has a molecular weight of 617.93 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine is sourced from PubChem (CID 57262817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).