1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine

C31H62N4 — CID 139325508

IUPAC1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine
SMILESC=C(CCCNC(=C)CC(CCC)C(CC)C[C@H](C)CCC=C(C)C)NCCCCCCCNN
InChIInChI=1S/C31H62N4/c1-8-17-31(30(9-2)24-27(5)19-15-18-26(3)4)25-29(7)34-22-16-20-28(6)33-21-13-11-10-12-14-23-35-32/h18,27,30-31,33-35H,6-17,19-25,32H2,1-5H3/t27-,30?,31?/m1/s1
InChIKeyOMGCJDVURWZKEP-MRAVXTPNSA-N
MW490.87 g/mol
LogP7.99
Rot. Bonds25

About 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine

1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine (PubChem CID 139325508) has the molecular formula C31H62N4 and a molecular weight of 490.87 g/mol. Its IUPAC name is 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine
PubChem CID139325508
Molecular FormulaC31H62N4
Molecular Weight490.87 g/mol
Exact Mass490.50
IUPAC Name1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine
SMILESC=C(CCCNC(=C)CC(CCC)C(CC)C[C@H](C)CCC=C(C)C)NCCCCCCCNN
InChIInChI=1S/C31H62N4/c1-8-17-31(30(9-2)24-27(5)19-15-18-26(3)4)25-29(7)34-22-16-20-28(6)33-21-13-11-10-12-14-23-35-32/h18,27,30-31,33-35H,6-17,19-25,32H2,1-5H3/t27-,30?,31?/m1/s1
InChIKeyOMGCJDVURWZKEP-MRAVXTPNSA-N
XLogP7.99
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine?
The IUPAC name of 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine (CID 139325508) is 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine.
What is the SMILES notation for 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine?
The canonical SMILES for 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine is C=C(CCCNC(=C)CC(CCC)C(CC)C[C@H](C)CCC=C(C)C)NCCCCCCCNN.
What is the InChIKey of 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine?
The InChIKey is OMGCJDVURWZKEP-MRAVXTPNSA-N. The full InChI is InChI=1S/C31H62N4/c1-8-17-31(30(9-2)24-27(5)19-15-18-26(3)4)25-29(7)34-22-16-20-28(6)33-21-13-11-10-12-14-23-35-32/h18,27,30-31,33-35H,6-17,19-25,32H2,1-5H3/t27-,30?,31?/m1/s1.
What are the key properties of 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine?
1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine has a molecular weight of 490.87 g/mol, XLogP of 7.99, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(7R)-5-ethyl-7,11-dimethyl-4-propyldodeca-1,10-dien-2-yl]-4-N-(7-hydrazinylheptyl)pent-4-ene-1,4-diamine is sourced from PubChem (CID 139325508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).