6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine

C37H61N3 — CID 67908966

IUPAC6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine
SMILESCCCC1=CC(N)C(CCC)(C(C2(CCC)C=CC(CCC)=CC2N)C2(CCC)C=CC(CCC)=CC2N)C=C1
InChIInChI=1S/C37H61N3/c1-7-13-28-16-22-35(19-10-4,31(38)25-28)34(36(20-11-5)23-17-29(14-8-2)26-32(36)39)37(21-12-6)24-18-30(15-9-3)27-33(37)40/h16-18,22-27,31-34H,7-15,19-21,38-40H2,1-6H3
InChIKeyPPLYICNYZCPJKP-UHFFFAOYSA-N
MW547.92 g/mol
LogP8.83
Rot. Bonds15

About 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine

6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine (PubChem CID 67908966) has the molecular formula C37H61N3 and a molecular weight of 547.92 g/mol. Its IUPAC name is 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine
PubChem CID67908966
Molecular FormulaC37H61N3
Molecular Weight547.92 g/mol
Exact Mass547.49
IUPAC Name6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine
SMILESCCCC1=CC(N)C(CCC)(C(C2(CCC)C=CC(CCC)=CC2N)C2(CCC)C=CC(CCC)=CC2N)C=C1
InChIInChI=1S/C37H61N3/c1-7-13-28-16-22-35(19-10-4,31(38)25-28)34(36(20-11-5)23-17-29(14-8-2)26-32(36)39)37(21-12-6)24-18-30(15-9-3)27-33(37)40/h16-18,22-27,31-34H,7-15,19-21,38-40H2,1-6H3
InChIKeyPPLYICNYZCPJKP-UHFFFAOYSA-N
XLogP8.83
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine (CID 67908966) is 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine is CCCC1=CC(N)C(CCC)(C(C2(CCC)C=CC(CCC)=CC2N)C2(CCC)C=CC(CCC)=CC2N)C=C1.
What is the InChIKey of 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine?
The InChIKey is PPLYICNYZCPJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3/c1-7-13-28-16-22-35(19-10-4,31(38)25-28)34(36(20-11-5)23-17-29(14-8-2)26-32(36)39)37(21-12-6)24-18-30(15-9-3)27-33(37)40/h16-18,22-27,31-34H,7-15,19-21,38-40H2,1-6H3.
What are the key properties of 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine?
6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine has a molecular weight of 547.92 g/mol, XLogP of 8.83, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(6-amino-1,4-dipropylcyclohexa-2,4-dien-1-yl)methyl]-3,6-dipropylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67908966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).